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Molecular docking

Endophytic bacteria of Fagonia indica Burm. f revealed to harbour rich secondary antibacterial metabolites

Lubna Rahman, Asma Mukhtar, [ ... ], Zabta Khan Shinwari

In silico structure-based designers of therapeutic targets for diabetes mellitus or obesity: A protocol for systematic review

Ana Francisca Teixeira Gomes, Wendjilla Fortunato de Medeiros, [ ... ], Ana Heloneida de Araújo Morais

GW-2974 and SCH-442416 modulators of tyrosine kinase and adenosine receptors can also stabilize human telomeric G-quadruplex DNA

Alaa A. Salem, Ismail A. El Haty, Mohammad A. Ghattas

Mechanism of gene network in the treatment of intracerebral hemorrhage by natural plant drugs in Lutong granules

Jie Sun, Na Li, [ ... ], Ting Hua Wang

Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites

Sarkar M. A. Kawsar, Mohammed A. Hosen, [ ... ], Souraya Goumri-Said

In-silico Investigations of quinine and quinidine as potential Inhibitors of AKR1B1 and AKR1B10: Functional and structural characterization

Syeda Abida Ejaz, Amna Saeed, [ ... ], Z. A. Alrowaili

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, [ ... ], Daniel Glossman-Mitnik

Network pharmacology study of Yishen capsules in the treatment of diabetic nephropathy

Jingai Fang, Chendan Wang, Jie Zheng, Yuxiang Liu

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

Afolabi J. Owoloye, Funmilayo C. Ligali, [ ... ], Kolapo M. Oyebola

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

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

Combining empirical knowledge, in silico molecular docking and ADMET profiling to identify therapeutic phytochemicals from Brucea antidysentrica for acute myeloid leukemia

Lemessa Etana Bultum, Gemechu Bekele Tolossa, Doheon Lee

In-silico discovery of dual active molecule to restore synaptic wiring against autism spectrum disorder via HDAC2 and H3R inhibition

Anupam Raja, Nishant Shekhar, [ ... ], Bikash Medhi

Identification of the shared gene signatures and pathways between polycystic ovary syndrome and endometrial cancer: An omics data based combined approach

Chenyun Miao, Yun Chen, [ ... ], Qin Zhang

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