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Molecular docking

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

Shafi Mahmud, Shamima Afrose, Suvro Biswas, Abir Nagata, Gobindo Kumar Paul, Mohasana Akter Mita, Md. Robiul Hasan, Mst. Sharmin Sultana Shimu, Shahriar Zaman, Md. Salah Uddin, Md Sayeedul Islam, Md. Abu Saleh

published 23 Aug 2022

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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

published 27 Jul 2022

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

Anupam Raja, Nishant Shekhar, Harvinder Singh, Ajay Prakash, Bikash Medhi

published 25 Jul 2022

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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, Xiaojie Fang, Ying Zhao, Ruye Wang, Qin Zhang

published 13 Jul 2022

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

Kamonpan Sanachai, Tuanjai Somboon, Patcharin Wilasluck, Peerapon Deetanya, Peter Wolschann, Thierry Langer, Vannajan Sanghiran Lee, Kittikhun Wangkanont, Thanyada Rungrotmongkol, Supot Hannongbua

published 30 Jun 2022

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

Guangyao Shao

published 29 Jun 2022

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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

published 23 Jun 2022

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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, Srinath Nissankararao, Richie R. Bhandare, Venu Sampath Golla, Bontha Venkata Subrahmanya Lokesh, M. Mukhlesur Rahman, Afzal Basha Shaik

published 16 Jun 2022

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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, Di Zhao, Rongrong Li, Xuefang Liu, Yange Tian, Jiansheng Li

published 15 Jun 2022

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

Ibrahim Khater, Aaya Nassar

published 31 May 2022

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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, Xuejin Ye, Min Zhu, Zhihong Li, Yu Chen, Shuping Huang

published 20 May 2022

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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

published 10 May 2022

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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, Ramith Ramu, Jayanthi M. K., Ashwini P., Lakshmi V. Ranganatha, Shaukath Ara Khanum, Ekaterina Silina, Victor Stupin, Raghu Ram Achar

published 08 Apr 2022

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