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Molecular docking

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

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

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

Pharmacological analysis of Empagliflozin: Acting through the CaMKII pathway in type 2 diabetes and acute cardiovascular events

Guangyao Shao

Network pharmacology integrated molecular dynamics reveals the bioactive compounds and potential targets of Tinospora crispa Linn. as insulin sensitizer

Ummu Mastna Zuhri, Erni Hernawati Purwaningsih, Fadilah Fadilah, Nancy Dewi Yuliana

Antitubercular activity assessment of fluorinated chalcones, 2-aminopyridine-3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives: In vitro, molecular docking and in-silico drug likeliness studies

Surendra Babu Lagu, Rajendra Prasad Yejella, [ ... ], Afzal Basha Shaik

Systematic characterization of the effective constituents and molecular mechanisms of Ardisiae Japonicae Herba using UPLC-Orbitrap Fusion MS and network pharmacology

Suxiang Feng, Jie Yuan, [ ... ], Jiansheng Li

Seeking antiviral drugs to inhibit SARS-CoV-2 RNA dependent RNA polymerase: A molecular docking analysis

Ibrahim Khater, Aaya Nassar

Based on network pharmacology and molecular docking to predict the mechanism of Huangqi in the treatment of castration-resistant prostate cancer

Zesen Lin, Zechao Zhang, [ ... ], Shuping Huang

Experimental, molecular docking and molecular dynamic studies of natural products targeting overexpressed receptors in breast cancer

Mohammad Sadegh Taghizadeh, Ali Niazi, Ali Moghadam, Alireza Afsharifar

Discovery of novel benzophenone integrated derivatives as anti-Alzheimer’s agents targeting presenilin-1 and presenilin-2 inhibition: A computational approach

Reshma Mary Martiz, Shashank M. Patil, [ ... ], Raghu Ram Achar

Identification of host transcriptome-guided repurposable drugs for SARS-CoV-1 infections and their validation with SARS-CoV-2 infections by using the integrated bioinformatics approaches

Fee Faysal Ahmed, Md. Selim Reza, [ ... ], Md. Nurul Haque Mollah

Epitope-based peptide vaccine design and elucidation of novel compounds against 3C like protein of SARS-CoV-2

Muhammad Sajid, Saigha Marriam, [ ... ], Sheikh Arslan Sehgal

Phytoconstituents of traditional Himalayan Herbs as potential inhibitors of Human Papillomavirus (HPV-18) for cervical cancer treatment: An In silico Approach

Deeksha Salaria, Rajan Rolta, [ ... ], Nagendra Kumar Kaushik

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