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Developing New Treatments for COVID-19 through Dual-Action Antiviral/Anti-Inflammatory Small Molecules and Physiologically Based Pharmacokinetic Modeling

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

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Pharmacokinetics under the COVID-19 storm

Venkatesh Pilla Reddy et al.

Summary: This study used physiologically based pharmacokinetic models to investigate the pharmacokinetic changes of repurposed COVID-19 drugs in geriatric patients, different race groups, organ impairment, and drug-drug interaction risks. The study also predicted the exposure levels in the epithelial lining fluid. The results suggest that dose adjustments may be necessary for patients with hepatic/renal impairment, but not for age and race. The findings of this study support the use of broader patient recruitment criteria for COVID-19 clinical trials.

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Summary: Understanding the molecular mechanisms of host response to SARS-CoV-2 infection is crucial for disease understanding and treatment planning. By identifying pathogenic mechanisms and developing vaccines and drugs, it can aid in combating COVID-19. Through discussions on signaling events and cell death signaling following virus infection, potential pathway-based therapeutic targets and drug candidates were introduced.

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Article Biochemical Research Methods

Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease

Marina Macchiagodena et al.

Summary: The study examined the non-covalent interaction between PF-07321332 and the SARS-CoV-2 main protease using computational methods. It found that the binding is likely to be stronger when the catalytic dyad is in a neutral state.

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Article Chemistry, Medicinal

Atazanavir Is a Competitive Inhibitor of SARS-CoV-2 Mpro, Impairing Variants Replication In Vitro and In Vivo

Otavio Augusto Chaves et al.

Summary: This study demonstrates that Atazanavir (ATV) is effective against different lineages and variants of SARS-CoV-2 through inhibiting the virus's main protease (M-pro). Oral administration of ATV in mice showed partial protection against lethal challenge with the SARS-CoV-2 variant and reduced cell death and inflammation in the lungs.

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NSAIDs/nitazoxanide/azithromycin repurposed for COVID-19: potential mitigation of the cytokine storm interleukin-6 amplifier via immunomodulatory effects

Mina T. Kelleni

Summary: Immune and inflammatory mediators play a crucial role in the pathogenesis of COVID-19, and repurposing drugs with anti-inflammatory and/or immune-modulatory effects is considered a rational approach. Studies support the combination of nitazoxanide and azithromycin, low-dose aspirin, and colchicine in the treatment of COVID-19. Researchers advocate for sufficiently powered double-blind randomized clinical trials to validate the efficacy of these drugs.

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Thiazole/Thiadiazole/Benzothiazole Based Thiazolidin-4-One Derivatives as Potential Inhibitors of Main Protease of SARS-CoV-2

Anthi Petrou et al.

Summary: This study evaluates several thiazole/thiadiazole/benzothiazole based thiazolidinone derivatives as potential molecules to inhibit the main protease of SARS-CoV-2. Five compounds showed inhibitory activity and also affected the cellular viability of human normal cells. These findings highlight the potential antiviral activity of these molecules and their potential as COVID-19 therapeutics.

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Applications, Challenges, and Outlook for PBPK Modeling and Simulation: A Regulatory, Industrial and Academic Perspective

Wen Lin et al.

Summary: This review discusses the applications of physiologically based pharmacokinetic (PBPK) models and physiologically based biopharmaceutics models (PBBMs) in drug development. It proposes practical considerations for constructing and developing base PBPK models and summarizes the current status, challenges, and future perspectives in PBPK evaluation for various scenarios such as drug-drug interactions, pediatric patients, organ impairment, maternal-fetal drug disposition, and pH-mediated drug interactions.

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Emerging small molecule antivirals may fit neatly into COVID-19 treatment

Caroline Fenton et al.

Summary: There are numerous treatments available for COVID-19, including small molecule antiviral agents such as remdesivir, molnupiravir, and nirmatrelvir-ritonavir. Many other small molecule antiviral agents are also being studied in clinical trials for their therapeutic potential.

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An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study

Sourav Das et al.

Summary: This study used a blind molecular docking approach to identify potential inhibitors of the SARS-COV-2 main protease, with rutin showing the highest inhibitor efficiency. All studied molecules were able to bind to the active site of the main protease and were surrounded by other active site residues. Further wet-lab experimentation and clinical trials are needed for validation.

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Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: anin silicobased approach

Saurov Mahanta et al.

Summary: The study identified Viomycin as a potential inhibitor of the Main Protease of SARS-CoV-2, showing higher -CDocker energy and forming more hydrogen bonds with the protein compared to drugs like Ritonavir and Lopinavir currently under clinical trial. Molecular dynamics simulation suggested that Viomycin had strong binding with the Main Protease, indicating its potential as a treatment option for the pandemic.

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In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2

Satyajit Beura et al.

Summary: This study investigates the interactions of Chloroquine and its derivatives with SARS-CoV-2 using computational approaches like pharmacophore model, molecular docking, MM_GBSA study, and ADME property analysis. The study explores the structural properties of the compounds, ligand-receptor interactions, binding free energy of the protein-ligand complex, and pharmacological properties of the compounds to identify the best molecule for inhibiting SARS-CoV-2.

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Summary: This study used molecular modeling and dynamics simulations to test the binding affinity of various clinically approved drugs and drug candidates to SARS-CoV-2 RdRp. The results showed that several drugs demonstrated effective binding, with Setrobuvir, YAK and IDX-184 showing particularly promising results.

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Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2viaintegrated computational approach

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Summary: In response to the outbreak of SARS-CoV-2, researchers are investigating the development of antiviral drugs targeting the Chymotrypsin-like protease to combat the infection. Through computational drug design methods, potential inhibitors have been identified from FDA-approved antiviral drugs and natural compounds, with further evaluation of their binding affinity and stability through MD simulation and binding free energy calculations. The results suggest that these compounds have the potential to inhibit the function of Coronavirus' Chymotrypsin-like protease, contributing to the search for new inhibitors against the vital pathway of the virus for drug discovery.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease

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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Summary: The study evaluated FDA approved drugs for their effectiveness in forming a covalent bond with SARS-CoV-2 main protease, with the aim of identifying potential therapeutics for the treatment of COVID-19. The results showed promising binding energies for certain drugs, suggesting their potential use in the treatment of SARS-CoV-2.

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Stilbene-based natural compounds as promising drug candidates against COVID-19

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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19

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Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of somein-housemolecules as papain-like protease (PLpro) inhibitors

Sk. Abdul Amin et al.

Summary: The World Health Organization declared COVID-19 as a global pandemic requiring rapid response; designing inhibitors against SARS-CoV-2 as a starting point for anti-viral drugs; the study integrated different drug design strategies, useful for COVID-19 drug discovery.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Article Biochemistry & Molecular Biology

Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target

K. G. Arun et al.

Summary: The COVID-19 pandemic caused by SARS-CoV-2 has posed a significant global threat, with drug repurposing offering a potential solution to combat the lack of effective treatments. Through pharmacophore and structure-based screening, Binifibrate and Bamifylline have shown promising potential as repurposed drugs against SARS-CoV-2, despite the withdrawal of Binifibrate by the U.S FDA due to adverse effects.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Article Pharmacology & Pharmacy

Dose prediction for repurposing nitazoxanide in SARS-CoV-2 treatment or chemoprophylaxis

Rajith K. R. Rajoli et al.

Summary: The study utilized PBPK modeling to determine optimal doses of nitazoxanide to maintain its concentration in the body at effective antiviral levels. The validated model successfully predicted human pharmacokinetics, providing a rational basis for designing clinical trials with nitazoxanide for the treatment or prevention of SARS-CoV-2 infection.

BRITISH JOURNAL OF CLINICAL PHARMACOLOGY (2021)

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Review Virology

Azithromycin in viral infections

Madeleine E. Oliver et al.

Summary: Azithromycin is a synthetic macrolide antibiotic with anti-viral and anti-inflammatory properties, being investigated as a potential treatment for SARS-CoV-2. It has shown to reduce replication of various viruses and enhance anti-viral responses, while also possessing anti-inflammatory effects. More randomized clinical trials are needed to confirm its efficacy in treating COVID-19.

REVIEWS IN MEDICAL VIROLOGY (2021)

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Investigating the interaction between nifedipine- and ritonavir-containing antiviral regimens: A physiologically based pharmacokinetic/pharmacodynamic analysis

Wanjie Niu et al.

Summary: Ritonavir significantly affects the pharmacokinetics and antihypertensive effect of nifedipine, leading to potential severe hypotension. It is not recommended for patients to take nifedipine- and ritonavir-containing regimens simultaneously.

BRITISH JOURNAL OF CLINICAL PHARMACOLOGY (2021)

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Targeting cyclooxygenase enzyme for the adjuvant COVID-19 therapy

Parteek Prasher et al.

Summary: Despite the ongoing global impact of the COVID-19 pandemic, repurposing drugs and exploring new pharmaceutical pathways are crucial for effective treatment. Anti-inflammatory NSAIDs and COXIBs have shown promising potential in treating COVID-19 infections.

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Article Chemistry, Physical

Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors

Kalyan Ghosh et al.

Summary: Efforts are being made to accelerate the search of current SARS-CoV-2 Mpro inhibitors by utilizing previous activity data of SARS-CoV main protease inhibitors. Through classification QSAR data mining, favorable and unfavorable molecular features regulating Mpro inhibitory properties were identified, and virtual hits from natural origin were validated against SARS-CoV-2 Mpro enzyme. This approach sets a stage for fragment exploration and QSAR based screening of active molecules against putative SARS-CoV-2 Mpro enzyme.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Virology

Nonsteroidal Anti-inflammatory Drugs Dampen the Cytokine and Antibody Response to SARS-CoV-2 Infection

Jennifer S. Chen et al.

Summary: Research has shown that nonsteroidal anti-inflammatory drugs (NSAIDs) reduce the inflammatory response and antibody production in SARS-CoV-2 infection treatment, without affecting susceptibility to infection or viral replication.

JOURNAL OF VIROLOGY (2021)

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Review Chemistry, Medicinal

Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

Victor T. Sabe et al.

Summary: Computer-aided drug design (CADD) is a pivotal approach in contemporary pre-clinical drug discovery, utilizing various computational techniques and software programs to achieve desired outcomes. Research evaluated the techniques and software programs used in CADD, along with experimental validations. The application of CADD has led to the discovery of numerous approved drugs, with a growing trend in the field.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2021)

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Article Biochemistry & Molecular Biology

In Silico Evaluation of Prospective Anti-COVID-19 Drug Candidates as Potential SARS-CoV-2 Main Protease Inhibitors

Mahmoud A. A. Ibrahim et al.

Summary: This study utilized computational drug discovery tools to evaluate the binding affinities and features of eighteen anti-COVID-19 drug candidates against SARS-CoV-2 main protease (M-pro).

PROTEIN JOURNAL (2021)

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Letter Medicine, Research & Experimental

Efficacy and safety of nitazoxanide plus atazanavir/ritonavir for the treatment of moderate to severe COVID-19 (NACOVID): A structured summary of a study protocol for a randomised controlled trial

Adeniyi Olagunju et al.

Summary: This pilot study aims to investigate the efficacy and safety of repurposed antiprotozoal and antiretroviral drugs, nitazoxanide and atazanavir/ritonavir, in shortening the time to clinical improvement and achieving SARS-CoV-2 PCR negativity in patients diagnosed with moderate to severe COVID-19. Participants will be recruited from four isolation and treatment centres in Nigeria, with a total capacity of 146 beds for COVID-19 patients. The study will randomise 98 patients to receive either the study drugs in addition to standard care, or standard care alone, with outcome measures including time to clinical improvement and SARS-CoV-2 PCR negativity.

TRIALS (2021)

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Screening of potent drug inhibitors against SARS-CoV-2 RNA polymerase: an in silico approach

Sanjay Kumar Singh et al.

Summary: COVID-19 has become a serious global health issue, and researchers have identified potential inhibitors against the virus through virtual screening of FDA-approved drugs. Further experimental validation is needed to confirm the effectiveness of these drug candidates in clinical application against COVID-19.

3 BIOTECH (2021)

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Article Microbiology

Therapeutically administered ribonucleoside analogue MK-4482/EIDD-2801 blocks SARS-CoV-2 transmission in ferrets

Robert M. Cox et al.

Summary: Treating SARS-CoV-2-infected ferrets with nucleoside analogue MK-4482/EIDD-2801 reduced viral load and suppressed virus spread. This therapeutic approach shows promise in breaking transmission chains of the COVID-19 pandemic.

NATURE MICROBIOLOGY (2021)

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Review Public, Environmental & Occupational Health

Clinical Symptom Differences Between Mild and Severe COVID-19 Patients in China: A Meta-Analysis

Xiaobo He et al.

Summary: Patients with COVID-19 who initially present with symptoms such as dyspnea, hemoptysis, anorexia, diarrhea, or fatigue, especially abdominal pain, should be closely monitored to prevent disease deterioration.

FRONTIERS IN PUBLIC HEALTH (2021)

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Human Safety, Tolerability, and Pharmacokinetics of Molnupiravir, a Novel Broad-Spectrum Oral Antiviral Agent with Activity against SARS-CoV-2

Wendy P. Painter et al.

Summary: Molnupiravir showed rapid appearance and dose-proportional increase in plasma, with good tolerability in healthy volunteers. The study evaluated single and multiple doses of molnupiravir and the impact of food on pharmacokinetics in subjects, showing no accumulation following multiple doses and a decrease in absorption rate when administered with food, but no decrease in overall exposure.

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Physiologically-Based Pharmacokinetic Modeling of Remdesivir and Its Metabolites to Support Dose Selection for the Treatment of Pediatric Patients With COVID-19

Justin D. Lutz et al.

Summary: This report summarizes the development of a physiologically-based pharmacokinetic (PBPK) model for remdesivir in both adults and children, predicting appropriate dosages for different weight groups in pediatric patients to ensure therapeutic exposures of the drug and its metabolites.

CLINICAL PHARMACOLOGY & THERAPEUTICS (2021)

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An oral SARS-CoV-2 Mpro inhibitor clinical candidate for the treatment of COVID-19

Dafydd R. Owen et al.

Summary: PF-07321332, an orally bioavailable SARS-CoV-2 main protease inhibitor, has been discovered with in vitro pan-human coronavirus antiviral activity and excellent off-target selectivity and in vivo safety profiles. This new drug has shown promise in countering the threat of COVID-19 with its oral activity and safety in clinical trials.

SCIENCE (2021)

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Article Multidisciplinary Sciences

Plitidepsin has potent preclinical efficacy against SARS-CoV-2 by targeting the host protein eEF1A

Kris M. White et al.

Summary: The study revealed that plitidepsin possesses potent antiviral activity against SARS-CoV-2, more effective than the approved drug remdesivir. By inhibiting the eukaryotic translation elongation factor 1A, plitidepsin can significantly reduce viral replication of SARS-CoV-2 in the lungs of mice, making it a promising candidate for COVID-19 treatment.

SCIENCE (2021)

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Development of a Physiologically Based Pharmacokinetic Model for Hydroxychloroquine and Its Application in Dose Optimization in Specific COVID-19 Patients

Miao Zhang et al.

Summary: A PBPK model of hydroxychloroquine (HCQ) was developed in China in February 2020 to support dosing design for COVID-19 patients, with updates made to accommodate specific populations such as young children, the elderly, and pregnant women. Through relevant experiments, it was found that dosage adjustments are needed in different populations to achieve the desired exposure targets.

FRONTIERS IN PHARMACOLOGY (2021)

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When special populations intersect with drug-drug interactions: Application of physiologically-based pharmacokinetic modeling in pregnant populations

Caroline Sychterz et al.

Summary: Pregnancy causes significant physiological changes that can impact drug pharmacokinetics. Physiologically-based pharmacokinetic modeling (PBPK) is a valuable tool for predicting drug exposure during pregnancy, but current knowledge gaps exist in areas such as non-CYP enzymes and postpartum physiological changes.

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Anas Shamsi et al.

Summary: The emergence of SARS-CoV-2 has posed a global threat due to the continuous rise in COVID-19 cases. The complex mechanism of the virus pathogenesis hinders the development of effective therapeutics, but in-depth analysis of the genome architecture and pathogenesis may lead to potential treatment options.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2021)

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Selinexor, a novel selective inhibitor of nuclear export, reduces SARS-CoV-2 infection and protects the respiratory system in vivo

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Summary: Research has shown that XPO1 plays a critical role in SARS-CoV-2 infection, and inhibition of XPO1 can effectively prevent inflammation and viral transmission. By using the drug selinexor, viral load in COVID-19 ferret models was successfully reduced and protected against tissue damage.

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NATURE STRUCTURAL & MOLECULAR BIOLOGY (2021)

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Hydroxychloroquine and mortality in COVID-19 patients: a systematic review and a meta-analysis of observational studies and randomized controlled trials

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Lan Yang et al.

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Article Pharmacology & Pharmacy

Atazanavir, alone or in combination with ritonavir, inhibits SARS-CoV-2 replication and pro-inflammatory cytokine production

Natalia Fintelman-Rodrigues et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2020)

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Article Pharmacology & Pharmacy

Remdesivir, lopinavir, emetine, and homoharringtonine inhibit SARS-CoV-2 replication in vitro

Ka-Tim Choy et al.

ANTIVIRAL RESEARCH (2020)

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Review Cell Biology

The possible pathophysiology mechanism of cytokine storm in elderly adults with COVID-19 infection: the contribution of inflame-aging

Gholam Hossein Meftahi et al.

INFLAMMATION RESEARCH (2020)

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Article Immunology

Cytokine Storm in COVID-19-Immunopathological Mechanisms, Clinical Considerations, and Therapeutic Approaches: The REPROGRAM Consortium Position Paper

Sonu Bhaskar et al.

FRONTIERS IN IMMUNOLOGY (2020)

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Review Immunology

The COVID-19 Cytokine Storm; What We Know So Far

Dina Ragab et al.

FRONTIERS IN IMMUNOLOGY (2020)

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Article Chemistry, Medicinal

Discovery of New Hydroxyethylamine Analogs against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure-Activity Relationship Studies

Sumit Kumar et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

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Article Medicine, Research & Experimental

Unravelling lead antiviral phytochemicals for the inhibition of SARS-CoV-2 M pro enzyme through in silico approach

Arun Bahadur Gurung et al.

LIFE SCIENCES (2020)

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Article Medicine, Research & Experimental

Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease

Mahmoud Kandeel et al.

LIFE SCIENCES (2020)

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Article Biochemistry & Molecular Biology

In Silico Evaluation of the Effectivity of Approved Protease Inhibitors against the Main Protease of the Novel SARS-CoV-2 Virus

Phaedra Eleftheriou et al.

MOLECULES (2020)

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Article Biochemical Research Methods

Repurposing of FDA-Approved Toremifene to Treat COVID-19 by Blocking the Spike Glycoprotein and NSP14 of SARS-CoV-2

William R. Martin et al.

JOURNAL OF PROTEOME RESEARCH (2020)

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Review Immunology

SARS-CoV-2: Structure, Biology, and Structure-Based Therapeutics Development

Mei-Yue Wang et al.

FRONTIERS IN CELLULAR AND INFECTION MICROBIOLOGY (2020)

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Article Biology

Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)

Woon Yi Law et al.

BMC RESEARCH NOTES (2020)

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Article Clinical Neurology

A modeling informed quantitative approach to salvage clinical trials interrupted due to COVID-19

Hugo Geerts et al.

ALZHEIMERS & DEMENTIA-TRANSLATIONAL RESEARCH & CLINICAL INTERVENTIONS (2020)

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Article Medicine, General & Internal

Acute respiratory distress syndrome

Michael A. Matthay et al.

NATURE REVIEWS DISEASE PRIMERS (2019)

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Review Biochemistry & Molecular Biology

A Structure-Based Drug Discovery Paradigm

Maria Batool et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2019)

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Review Chemistry, Medicinal

Physiologically Based Pharmacokinetic Modeling of Nanoparticles

Dongfen Yuan et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2019)

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Review Pharmacology & Pharmacy

Tackling pharmacological response heterogeneity by PBPK modeling to advance precision medicine productivity of nanotechnology and genomics therapeutics

Ioannis S. Vizirianakis et al.

EXPERT REVIEW OF PRECISION MEDICINE AND DRUG DEVELOPMENT (2019)

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Article Cell Biology

SARS-Coronavirus Open Reading Frame-8b triggers intracellular stress pathways and activates NLRP3 inflammasomes

Chong-Shan Shi et al.

CELL DEATH DISCOVERY (2019)

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Article Chemistry, Analytical

Evaluating parameter availability for physiologically based pharmacokinetic (PBPK) modeling of perfluorooctanoic acid (PFOA) in zebrafish

Manoochehr Khazaee et al.

ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS (2018)

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Article Pharmacology & Pharmacy

Reverse Translation in PBPK and QSP: Going Backwards in Order to Go Forward With Confidence

Amin Rostami-Hodjegan

CLINICAL PHARMACOLOGY & THERAPEUTICS (2018)

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Article Microbiology

Identification of the Tolfenamic Acid Binding Pocket in PrbP from Liberibacter asiaticus

Lei Pan et al.

FRONTIERS IN MICROBIOLOGY (2017)

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Article Biochemistry & Molecular Biology

PubChem Substance and Compound databases

Sunghwan Kim et al.

NUCLEIC ACIDS RESEARCH (2016)

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Article Pharmacology & Pharmacy

Computer Aided Drug Design: Success and Limitations

Mohammad Hassan Baig et al.

CURRENT PHARMACEUTICAL DESIGN (2016)

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Article Economics

Innovation in the pharmaceutical industry: New estimates of R&D costs

Joseph A. DiMasi et al.

JOURNAL OF HEALTH ECONOMICS (2016)

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Review Oncology

Enabling personalized cancer medicine decisions: The challenging pharmacological approach of PBPK models for nanomedicine and pharmacogenomics

Ioannis S. Vizirianakis et al.

ONCOLOGY REPORTS (2016)

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Article Pharmacology & Pharmacy

Advances and challenges in PBPK modeling - Analysis of factors contributing to the oral absorption of atazanavir, a poorly soluble weak base

Mark Berlin et al.

EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS (2015)

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Article Biochemistry & Molecular Biology

Hydroxychloroquine-Inhibited Dengue Virus Is Associated with Host Defense Machinery

Li-Fong Wang et al.

JOURNAL OF INTERFERON AND CYTOKINE RESEARCH (2015)

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Article Chemistry, Medicinal

Proteasome Inhibitors with Pyrazole Scaffolds from Structure-Based Virtual Screening

Zachary Miller et al.

JOURNAL OF MEDICINAL CHEMISTRY (2015)

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Article Pharmacology & Pharmacy

Basic Concepts in Physiologically Based Pharmacokinetic Modeling in Drug Discovery and Development

H. M. Jones et al.

CPT-PHARMACOMETRICS & SYSTEMS PHARMACOLOGY (2013)

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Article Biochemical Research Methods

DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

Andrea Volkamer et al.

BIOINFORMATICS (2012)

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Article Biochemistry & Molecular Biology

ChEMBL: a large-scale bioactivity database for drug discovery

Anna Gaulton et al.

NUCLEIC ACIDS RESEARCH (2012)

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Review Pharmacology & Pharmacy

Physiologically-Based Pharmacokinetics in Drug Development and Regulatory Science

Malcolm Rowland et al.

ANNUAL REVIEW OF PHARMACOLOGY AND TOXICOLOGY, VOL 51, 2011 (2011)

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Review Chemistry, Medicinal

Integrating structure-based and ligand-based approaches for computational drug design

Gregory L. Wilson et al.

FUTURE MEDICINAL CHEMISTRY (2011)

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Article Biochemistry & Molecular Biology

DEPTH: a web server to compute depth and predict small-molecule binding cavities in proteins

Kuan Pern Tan et al.

NUCLEIC ACIDS RESEARCH (2011)

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Article Pharmacology & Pharmacy

Lopinavir/Ritonavir A Review of its Use in the Management of HIV-1 Infection

Jamie D. Croxtall et al.

DRUGS (2010)

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Review Biochemistry & Molecular Biology

Advances and Challenges in Protein-Ligand Docking

Sheng-You Huang et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2010)

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Article Chemistry, Multidisciplinary

Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading

Oleg Trott et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

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Review Pharmacology & Pharmacy

A Framework for Assessing Inter-individual Variability in Pharmacokinetics Using Virtual Human Populations and Integrating General Knowledge of Physical Chemistry, Biology, Anatomy, Physiology and Genetics: A Tale of 'Bottom-Up' vs 'Top-Down' Recognition of Covariates

Masoud Jamei et al.

DRUG METABOLISM AND PHARMACOKINETICS (2009)

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Article Chemistry, Multidisciplinary

AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility

Garrett M. Morris et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

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Article Infectious Diseases

Atazanavir: its role in HIV treatment

Robin Wood

EXPERT REVIEW OF ANTI-INFECTIVE THERAPY (2008)

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Review Pharmacology & Pharmacy

Artificial intelligence approaches for rational drug design and discovery

Wlodzislaw Duch et al.

CURRENT PHARMACEUTICAL DESIGN (2007)

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Review Biochemistry & Molecular Biology

Protein-ligand docking: Current status and future challenges

Sergio Filipe Sousa et al.

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)

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Article Chemistry, Medicinal

ZINC - A free database of commercially available compounds for virtual screening

JJ Irwin et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)

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Article Chemistry, Medicinal

Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

RA Friesner et al.

JOURNAL OF MEDICINAL CHEMISTRY (2004)

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Review Pharmacology & Pharmacy

Recent development and application of virtual screening in drug discovery: An overview

TJ Hou et al.

CURRENT PHARMACEUTICAL DESIGN (2004)

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Article Microbiology

InhA, a target of the antituberculous drug isoniazid, is involved in a mycobacterial fatty acid elongation system, FAS-II

H Marrakchi et al.

MICROBIOLOGY-UK (2000)

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