

Ligand-Based Pharmacophore Modeling and Virtual Screening to Discover Novel CYP1A1 Inhibitors. Rana Adnan Tahir, Farwa Hassan, Abdul Kareem, Umer Iftikhar, Sheikh Arslan Sehgal.Understanding the correlation between structure and dynamics of clocortolone pivalate by solid state NMR measurement. Krishna Kishor Dey, Shovanlal Gayen, Manasi Ghosh.

Computational Biology and Chemistry 2020, 84, 107196. Rationalization of a traditional liver medicine using systems biology approach and its evaluation in preclinical trial. Aniruddha Adhikari, Soumendra Darbar, Monojit Das, Susmita Mondal, Siddhartha Sankar Bhattacharya, Debasish Pal, Samir Kumar Pal.Neural Computing and Applications 2020, 32 Comparative study of machine learning approaches for classification and prediction of selective caspase-3 antagonist for Zika virus drugs. Upasana Ray, Usha Chouhan, Neha Verma.Research on Chemical Intermediates 2020, 46 Probing the vibrational spectroscopic properties and binding mechanism of anti-influenza agent Liquiritin using experimental and computational studies. Frontiers in Molecular Biosciences 2020, 7 Rational Drug Design for Pseudomonas aeruginosa PqsA Enzyme: An in silico Guided Study to Block Biofilm Formation. Bilal Shaker, Sajjad Ahmad, Thi Duc Thai, Seong-il Eyun, Dokyun Na.Molecular Modeling, Synthesis and Biological Evaluation of N-Phenyl-4-Hydroxy-6-Methyl-2-Quinolone-3-CarboxAmides as Anticancer Agents. Engineered Saccharomyces cerevisiae for the de novo synthesis of the aroma compound longifolene. Jalees ul Hassan, Imdaad Kaleem, Aamir Rasool, Ke Xu, Rana Adnan Tahir, Bo Lv, Chun Li.Click Inspired Synthesis of Novel Cinchonidine Glycoconjugates as Promising Plasmepsin Inhibitors. Spectroscopic investigations, quantum chemical calculations and molecular docking studies of Mangiferin - an anti-viral agent of H1N1 Influenza virus. Sathya Bangaru, Prasath Manivannan, S.Physical Sciences Reviews 2021, Article ASAP. Investigating the biological actions of some Schiff bases using density functional theory study. N-phenyl-6-chloro-4-hydroxy-2-quinolone-3-carboxamides: Molecular Docking, Synthesis, and Biological Investigation as Anticancer Agents. International Journal of Biological Macromolecules 2021, 177, 337-350. Understanding the molecular interactions of inhibitors against Bla1 beta-lactamase towards unraveling the mechanism of antimicrobial resistance. Padhi, Vivek Junghare, Neeladrisingha Das, Debashish Ghosh, Partha Roy, Kam Y.J. Journal of Computational Biophysics and Chemistry 2021, 20 Exploration of Some Naturally Occurring Fungal-Derived Bioactive Molecules as Potential SARS-CoV-2 Main Protease (MĪpproach. Identification of molecular fingerprints of natural products for the inhibition of breast cancer resistance protein (BCRP). Journal of Biomolecular Structure and Dynamics 2021, 9, 1-12. Screening of small molecule modulators and their binding studies against human sirtuin-6 protein. Sneha Jos, Snehal Aouti, Sruthi Unni, Vishnupriya Haridass, Hemanga Gogoi, Prashant Deshmukh, Balasundaram Padmanabhan, Sivaraman Padavattan.Antioxidant and antimicrobial study of Schefflera vinosa leaves crude extracts against rice pathogens. Thakur, Rakesh Kumar, Mona Chaurasiya, Anirudh Kumar. Nitesh Singh, Aadil Mansoori, Gitanjali Jiwani, Amolkumar U.

Research on Chemical Intermediates 2021, 47 Probing the structural properties, binding mode and intermolecular interactions of herbacetin against H1N1 neuraminidase using vibrational spectroscopic, quantum chemical calculation and molecular docking studies. Evidence-Based Complementary and Alternative Medicine 2021, 2021, 1-17. Composition of the Essential Oil Thymus schimperi and Evaluation of Its Acute and Subacute Toxicity in Wistar Albino Rats: In Silico Toxicity Studies.
