Lead identification against Mycobacterium tuberculosis using highly enriched active molecules against pantothenate synthetase

Review Pharmacology & Pharmacy

Emerging Therapeutics, Technologies, and Drug Development Strategies to Address Patient Nonadherence and Improve Tuberculosis Treatment

Maria Garcia-Cremades et al.

Summary: Improving medication adherence and developing forgiving regimens are crucial for the successful treatment of tuberculosis patients.

ANNUAL REVIEW OF PHARMACOLOGY AND TOXICOLOGY (2022)

Add to Collection

Article Biochemical Research Methods

RCSB Protein Data Bank: improved annotation, search and visualization of membrane protein structures archived in the PDB

Sebastian Bittrich et al.

Summary: Membrane proteins, encoded by a significant portion of human genes, account for a majority of FDA-approved drug targets. The RCSB Protein Data Bank web portal has made recent improvements by integrating a wealth of new membrane protein annotations from external resources. These enhancements greatly enhance the presentation of membrane protein data and provide users with tools for searching and visualizing these proteins.

BIOINFORMATICS (2022)

Add to Collection

Article Chemistry, Physical

Re-purposing of hepatitis C virus FDA approved direct acting antivirals as potential SARS-CoV-2 protease inhibitors

Reaz Uddin et al.

Summary: The emergence of the new coronavirus strain SARS-CoV-2 in late 2019 led to a global pandemic, with no specific treatments available. However, Direct Acting Antivirals (DAAs) have shown promise in inhibiting the virus, offering a potential solution to combat COVID-19. The study highlights the importance of drug repurposing and computational approaches in identifying new therapeutics against SARS-CoV-2.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Chemistry, Physical

In silico study to identify new monoamine oxidase type a (MAO-A) selective inhibitors from natural source by virtual screening and molecular dynamics simulation

Khurshid Jalal et al.

Summary: The incidence of neurological and neuropsychiatric disorders is increasing, causing a significant burden on individuals and society. This study identified 20 natural compounds with potential therapeutic effects on these diseases, and three of them were predicted to be potential MAO-A inhibitors.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Review Biochemistry & Molecular Biology

Therapeutic drug monitoring in patients with tuberculosis and concurrent medical problems

Anne-Grete Martson et al.

Summary: Therapeutic drug monitoring (TDM) is recommended for tuberculosis (TB) treatment optimization but is currently only used in a few countries. This review provides an update on drugs used in TB, treatment strategies, and TDM. Individualizing treatment using TDM may help reduce adverse effects and poor treatment outcomes. Funding, training, and randomized controlled trials are necessary to advance TDM for TB patients.

EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2021)

Add to Collection

Article Chemistry, Physical

Accelerating AUTODOCK4 with GPUs and Gradient-Based Local Search

Diogo Santos-Martins et al.

Summary: AUTODOCK4 is a widely used program for docking small molecules to macromolecular targets, but its long execution times limit its applicability to large scale dockings. To address this issue, an OpenCL implementation called AUTODOCK-GPU has been developed, leveraging GPU hardware to significantly reduce docking runtime by up to 350-fold.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Development of novel isatin-nicotinohydrazide hybrids with potent activity against susceptible/resistant Mycobacterium tuberculosis and bronchitis causing-bacteria

Zainab M. Elsayed et al.

Summary: The study introduces novel isatin-nicotinohydrazide hybrids as promising anti-tubercular and antibacterial agents, with potent activity against drug-susceptible and drug-resistant M. tuberculosis strains, as well as excellent antibacterial effects against bronchitis causing-bacteria. Molecular docking study suggested DprE1 as a potential enzymatic target for the hybrids, showing binding interactions within the vicinity of DprE1 active site.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2021)

Add to Collection

Review Chemistry, Organic

Comparisons of different force fields in conformational analysis and searching of organic molecules: A review

Toby Lewis-Atwell et al.

Summary: This review examines the performances of different force fields in conformational analysis and organic molecule searching. Some force fields like MM2, MM3, and MMFF94 have shown strong performances, while UFF performed poorly. More comparisons and research are needed in the field of conformational searching.

TETRAHEDRON (2021)

Add to Collection

Article Public, Environmental & Occupational Health

The interrelationships between antimicrobial resistance, COVID-19, past, and future pandemics

Hyacinth O. Ukuhor

Summary: The COVID-19 pandemic has resulted in high morbidity and mortality rates, with some cases showing resistance to antimicrobials leading to worse outcomes. Antimicrobial-resistant co-infections have been a significant factor in clinically significant mortality. Various factors such as misuse of antimicrobials, international travel, healthcare financing issues, human use/misuse, agricultural production, and climate change are determinants of antimicrobial resistance.

JOURNAL OF INFECTION AND PUBLIC HEALTH (2021)

Add to Collection

Review Microbiology

Pantothenate and CoA biosynthesis in Apicomplexa and their promise as antiparasitic drug targets

Laura E. de Vries et al.

Summary: The Apicomplexa phylum consists of thousands of distinct intracellular parasite species with complex and divergent life cycles. The pathways of pantothenate and CoA biosynthesis are potential targets for antimicrobial drug development.

PLOS PATHOGENS (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Improving virtual screening results with MM/GBSA and MM/PBSA rescoring

Harutyun Sahakyan

Summary: Virtual screening based on molecular docking is a useful method for computer-aided drug design, reducing time and cost of drug development. However, the low accuracy of scoring functions in docking methods is a limitation, necessitating more rigorous calculation methods.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2021)

Add to Collection

Article Chemistry, Medicinal

Design of Novel Phosphopantetheine Adenylyltransferase Inhibitors: A Potential New Approach to Tackle Mycobacterium tuberculosis

Marina C. Primi et al.

Summary: Tuberculosis remains a global challenge, with around 2 billion people infected and 10 million falling ill each year. Drug resistance of Mycobacterium tuberculosis threatens current treatment efficacy, necessitating the design of new anti-TB drugs. Through SBDD and LBDD strategies, promising compounds were identified and synthesized, with one compound (MCP163) showing the highest activity in both anti-M. tuberculosis and MtPPAT inhibition assays.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2021)

Add to Collection

Article Microbiology

A novel heteromeric pantothenate kinase complex in apicomplexan parasites

Erick T. Tjhin et al.

Summary: This study demonstrates that PanK homologues PanK1 and PanK2 in the apicomplexans Plasmodium falciparum and Toxoplasma gondii form functional heteromeric complexes, contributing significantly to PanK activity in these parasites, particularly essential for the proliferation of T. gondii parasites. The findings describe the first instances of heteromeric PanK complexes in nature and provide insights into the presence of multiple PanK homologues in certain organisms.

PLOS PATHOGENS (2021)

Add to Collection

Article Infectious Diseases