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Tropical Medicine and Infectious Disease|December 27, 2024
Identification of Anti-Tuberculosis Drugs Targeting DNA Gyrase A and Serine/Threonine Protein Kinase PknB: A Machine Learning-Assisted Drug-Repurposing ApproachDongwoo Lee, Md Ataul Islam, Sathishkumar Natarajan, et al.Molecular Diversity|April 12, 2021
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approachShovonlal Bhowmick, Achintya Saha, Sameh Mohamed Osman, et al.Combinatorial Chemistry & High Throughput Screening|August 19, 2020
Potential Leads from Liquorice Against SARS-CoV-2 Main Protease using Molecular Docking Simulation StudiesSaurabh K Sinha, Satyendra K Prasad, Md Ataul Islam, et al.Journal of Molecular Graphics & Modelling|May 28, 2026
Applying artificial intelligence and machine learning framework for de novo design of pyrazole-based VEGFR-2 inhibitorsDeepali M Wanode, Md Ataul Islam, Kumud P Bhendarkar, et al.Chemistry & Biodiversity|September 17, 2025
Synthesis, In Vitro and In Silico Investigation of the Anticancer Potential of Oxindole-Chalcone DerivativesAtif Husain, Mohd Asif, Tazeen Azaz, et al.Journal of Biomolecular Structure & Dynamics|October 23, 2020
<i>In silico</i> identification of small molecule modulators for disruption of Hsp90-Cdc37 protein-protein interaction interface for cancer therapeutic applicationPrajakta Prakash Dike, Shovonlal Bhowmick, Gaber E Eldesoky, et al.Journal of Biomolecular Structure & Dynamics|July 31, 2018
Molecular dynamics and combined docking studies for the identification of Zaire ebola virus inhibitorsKazeem O Sulaiman, Temitope U Kolapo, Abdulmujeeb T Onawole, et al.Journal of Biomolecular Structure & Dynamics|August 4, 2020
Identification of potential anti-TMPRSS2 natural products through homology modelling, virtual screening and molecular dynamics simulation studiesRupesh V Chikhale, Vivek K Gupta, Gaber E Eldesoky, et al.Biophysical Chemistry|April 13, 2021
Matairesinol, an active constituent of HC9 polyherbal formulation, exhibits HDAC8 inhibitory and anticancer activityMinal Mahajan, Snehal Suryavanshi, Shovonlal Bhowmick, et al.International Journal of Molecular Sciences|August 26, 2022
Identification of Potential Cytochrome P450 3A5 Inhibitors: An Extensive Virtual Screening through Molecular Docking, Negative Image-Based Screening, Machine Learning and Molecular Dynamics Simulation StudiesMd Ataul Islam, Dawood Babu Dudekula, V P Subramanyam Rallabandi, et al.Pageof 5