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Molecular docking

Targeting Poly (ADP-Ribose) Polymerase Partially Contributes to Bufalin-Induced Cell Death in Multiple Myeloma Cells

He Huang, Yang Cao, [ ... ], Ying-Li Wu

Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening

Kamonpan Sanachai, Tuanjai Somboon, [ ... ], Supot Hannongbua

Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

Carlos Navarro-Retamal, Carlos Gaete-Eastman, [ ... ], Jans H. Alzate-Morales

Discovery of the Inhibitory Effect of a Phosphatidylinositol Derivative on P-Glycoprotein by Virtual Screening Followed by In Vitro Cellular Studies

Xavier Lucas, Silke Simon, Rolf Schubert, Stefan Günther

Interaction of microtubule depolymerizing agent indanocine with different human αβ tubulin isotypes

Bajarang Vasant Kumbhar, Dulal Panda, Ambarish Kunwar

Molecular dynamics analysis of N-acetyl-D-glucosamine against specific SARS-CoV-2’s pathogenicity factors

Ömür Baysal, Naeem Abdul Ghafoor, [ ... ], Volha Kniazeva

Curcumin’s mechanism of action against ischemic stroke: A network pharmacology and molecular dynamics study

Yangyang Wang, Guoxiu Zu, [ ... ], Chengdong Zhang

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

Delineating Substrate Diversity of Disparate Short-Chain Dehydrogenase Reductase from Debaryomyces hansenii

Arindam Ghatak, Nagakumar Bharatham, [ ... ], Janani Venkatraman

Computational Prediction and Analysis of Breast Cancer Targets for 6-Methyl-1, 3, 8-Trichlorodibenzofuran

Kumaraswamy Naidu Chitrala, Suneetha Yeguvapalli

In silico Analysis and Experimental Validation of Lignan Extracts from Kadsura longipedunculata for Potential 5-HT1AR Agonists

Yaxin Zheng, Jiming Wu, [ ... ], Jinhui Wang

Modeling a New Water Channel That Allows SET9 to Dimethylate p53

Qifeng Bai, Yulin Shen, [ ... ], Jinbo Yang

Plant-derived compounds effectively inhibit the main protease of SARS-CoV-2: An in silico approach

Shafi Mahmud, Shamima Afrose, [ ... ], Md. Abu Saleh

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