Related references
Note: Only part of the references are listed.Homology modeling, docking, molecular dynamics and in vitro studies to identify Rhipicephalus microplus acetylcholinesterase inhibitors
Amanda Ponce Morais Cerqueira et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)
Design, Synthesis, Molecular Docking, Molecular Dynamics and In Vivo Antimalarial Activity of New Dipeptide-Sulfonamides
James A. Ezugwu et al.
CHEMISTRYSELECT (2022)
Novel Hybrid 1,2,4-and 1,2,3-Triazoles Targeting Mycobacterium Tuberculosis Enoyl Acyl Carrier Protein Reductase (InhA): Design, Synthesis, and Molecular Docking
Maged A. El Sawy et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)
Design, synthesis, in vitro α-glucosidase inhibition, docking, and molecular dynamics of new phthalimide-benzenesulfonamide hybrids for targeting type 2 diabetes
Mohammad Askarzadeh et al.
SCIENTIFIC REPORTS (2022)
Search for Antimicrobial Activity Among Fifty-Two Natural and Synthetic Compounds Identifies Anthraquinone and Polyacetylene Classes That Inhibit Mycobacterium tuberculosis
Luiz A. E. Pollo et al.
FRONTIERS IN MICROBIOLOGY (2021)
Old Drugs for New Purpose-Fast Pace Therapeutic Identification for SARS-CoV-2 Infections by Pharmacophore Guided Drug Repositioning Approach
Shailima Rampogu et al.
BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2021)
Natural products in drug discovery: advances and opportunities
Atanas G. Atanasov et al.
NATURE REVIEWS DRUG DISCOVERY (2021)
Lossen Rearrangement of p-Toluenesulfonates of N-Oxyimides in Basic Condition, Theoretical Study, and Molecular Docking
Monika Kijewska et al.
FRONTIERS IN CHEMISTRY (2021)
Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics
Shailima Rampogu et al.
FRONTIERS IN CHEMISTRY (2021)
Inhibition of Mycobacterium tuberculosis Dethiobiotin Synthase (MtDTBS): Toward Next-Generation Antituberculosis Agents
Nicholas C. Schumann et al.
ACS CHEMICAL BIOLOGY (2021)
Exploration of potential inhibitors for tuberculosis via structure-based drug design, molecular docking, and molecular dynamics simulation studies
Sreerama Rajasekhar et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)
Novel Butein Derivatives Repress DDX3 Expression by Inhibiting PI3K/AKT Signaling Pathway in MCF-7 and MDA-MB-231 Cell Lines
Shailima Rampogu et al.
FRONTIERS IN ONCOLOGY (2021)
Docking-Based Virtual Screening and Molecular Dynamics Simulations of Quercetin Analogs as Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors of Mycobacterium tuberculosis
Dian Ayu Eka Pitaloka et al.
SCIENTIA PHARMACEUTICA (2021)
Screening of natural compounds that targets glutamate racemase of Mycobacterium tuberculosis reveals the anti-tubercular potential of flavonoids
Alka Pawar et al.
SCIENTIFIC REPORTS (2020)
A Computational Approach with Biological Evaluation: Combinatorial Treatment of Curcumin and Exemestane Synergistically Regulates DDX3 Expression in Cancer Cell Lines
Shailima Rampogu et al.
BIOMOLECULES (2020)
The War against Tuberculosis: A Review of Natural Compounds and Their Derivatives
Morgan Maiolini et al.
MOLECULES (2020)
Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease
Radwan Alnajjar et al.
HELIYON (2020)
Inhibitor binding studies of Mycobacterium tuberculosis MraY (Rv21 56c): Insights from molecular modeling, docking, and simulation studies
Bala Divya Mallavarapu et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2019)
Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques
Ashwini Machhindra Londhe et al.
MOLECULES (2019)
Molecular chemotherapeutic potential of butein: A concise review
Rajapaksha Gedara Prasad Tharanga Jayasooriya et al.
FOOD AND CHEMICAL TOXICOLOGY (2018)
Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase
Andrew P. Thompson et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2018)
New tuberculosis drug leads from naturally occurring compounds
Diana Quan et al.
INTERNATIONAL JOURNAL OF INFECTIOUS DISEASES (2017)
Classifying new anti-tuberculosis drugs: rationale and future perspectives
Simon Tiberi et al.
INTERNATIONAL JOURNAL OF INFECTIOUS DISEASES (2017)
Molecular docking, molecular dynamics simulation, biological evaluation and 2D QSAR analysis of flavonoids from Syzygium alternifolium as potent anti-Helicobacter pylori agents
Tirumalasetty Muni Chandra Babu et al.
RSC ADVANCES (2017)
Selective Killing of Dormant Mycobacterium tuberculosis by Marine Natural Products
Carolina Rodrigues Felix et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2017)
Flavonoids: an overview
A. N. Panche et al.
JOURNAL OF NUTRITIONAL SCIENCE (2016)
Classification of antituberculosis drugs: a new proposal based on the most recent evidence
Jose A. Caminero et al.
EUROPEAN RESPIRATORY JOURNAL (2015)
Identification of Novel Inhibitors of Mycobacterium tuberculosis PknG Using Pharmacophore Based Virtual Screening, Docking, Molecular Dynamics Simulation, and Their Biological Evaluation
Nidhi Singh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy
Sudharsana Sundarrajan et al.
JOURNAL OF MOLECULAR MODELING (2015)
Butein: From ancient traditional remedy to modern nutraceutical
Ruchi Badoni Semwal et al.
PHYTOCHEMISTRY LETTERS (2015)
Potential of butein, a tetrahydroxychalcone to obliterate cancer
Ganesan Padmavathi et al.
PHYTOMEDICINE (2015)
Tuberculosis Treatment and Drug Regimens
Giovanni Sotgiu et al.
COLD SPRING HARBOR PERSPECTIVES IN MEDICINE (2015)
Butein suppresses breast cancer growth by reducing a production of intracellular reactive oxygen species
Sung-Gook Cho et al.
JOURNAL OF EXPERIMENTAL & CLINICAL CANCER RESEARCH (2014)
Butein induces cell apoptosis and inhibition of cyclooxygenase-2 expression in A549 lung cancer cells
Yang Li et al.
MOLECULAR MEDICINE REPORTS (2014)
Computational Methods in Drug Discovery
Gregory Sliwoski et al.
PHARMACOLOGICAL REVIEWS (2014)
Butein inhibits the proliferation of breast cancer cells through generation of reactive oxygen species and modulation of ERK and p38 activities
Li-Heng Yang et al.
MOLECULAR MEDICINE REPORTS (2012)
SwissParam: A Fast Force Field Generation Tool for Small Organic Molecules
Vincent Zoete et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Tuberculosis: A Global Health Problem
K Zaman
JOURNAL OF HEALTH POPULATION AND NUTRITION (2010)
Natural products and drug discovery Can thousands of years of ancient medical knowledge lead us to new and powerful drug combinations in the fight against cancer and dementia?
Hong-Fang Ji et al.
EMBO REPORTS (2009)
A novel anticancer effect of butein:: Inhibition of invasion through the ERK1/2 and NF-κB signaling pathways in bladder cancer cells
LiRui Zhang et al.
FEBS LETTERS (2008)
LOOPER: a molecular mechanics-based algorithm for protein loop prediction
Velin Z. Spassov et al.
PROTEIN ENGINEERING DESIGN & SELECTION (2008)
A fast and accurate computational approach to protein ionization
Velin Z. Spassov et al.
PROTEIN SCIENCE (2008)
Flavonoid inhibitors as novel antimycobacterial agents targeting Rv0636, a putative dehydratase enzyme involved in Mycobacterium tuberculosis fatty acid synthase II
Alistair K. Brown et al.
MICROBIOLOGY-SGM (2007)
GROMACS: Fast, flexible, and free
D Van der Spoel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)