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Molecular docking

The edible seaweed Laminaria japonica contains cholesterol analogues that inhibit lipid peroxidation and cyclooxygenase enzymes

Xingyu Lu, Amila A. Dissanayake, Chuqiao Xiao, Jie Gao, Mouming Zhao, Muraleedharan G. Nair

published 27 Jan 2022

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Gene mining, codon optimization and analysis of binding mechanism of an aldo-keto reductase with high activity, better substrate specificity and excellent solvent tolerance

Wei Jiang, Xiaoli Fu, Weiliang Wu

published 02 Dec 2021

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Tau fibril with membrane lipids: Insight from computational modeling and simulations

Prechiel A. Barredo, Marvin Jose F. Fernandez, Christopher E. Ambe, Mannix P. Balanay

published 15 Oct 2021

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Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies

Humaira Zafar, Muhammad Atif, Atia-tul-Wahab, M. Iqbal Choudhary

published 14 Oct 2021

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Network pharmacology and molecular docking reveal the effective substances and active mechanisms of Dalbergia Odoriferain protecting against ischemic stroke

Kedi Liu, Xingru Tao, Jing Su, Fei Li, Fei Mu, Shi Zhao, Xinming Lu, Jing Li, Sha Chen, Taiwei Dong, Jialin Duan, Peifeng Wei, Miaomiao Xi

published 28 Sep 2021

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Phylogenetic analyses, protein modeling and active site prediction of two pathogenesis related (PR2 and PR3) genes from bread wheat

Muhammad Numan, Shazia Anwer Bukhari, Mahmood-ur- Rehman, Ghulam Mustafa, Bushra Sadia

published 10 Sep 2021

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A novel angiotensin I-converting enzyme inhibitory peptide derived from the trypsin hydrolysates of salmon bone proteins

Thanakrit Kaewsahnguan, Sajee Noitang, Papassara Sangtanoo, Piroonporn Srimongkol, Tanatorn Saisavoey, Onrapak Reamtong, Kiattawee Choowongkomon, Aphichart Karnchanatat

published 02 Sep 2021

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Finding inhibitors for PCSK9 using computational methods

Rida Zainab, Afshan Kaleem, Michał B. Ponczek, Roheena Abdullah, Mehwish Iqtedar, Daniel C. Hoessli

published 05 Aug 2021

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RETRACTED: Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets

Arun Bahadur Gurung, Mohammad Ajmal Ali, Joongku Lee, Mohammad Abul Farah, Khalid Mashay Al-Anazi

published 14 Jul 2021

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Network pharmacology and molecular docking study on the mechanism of colorectal cancer treatment using Xiao-Chai-Hu-Tang

Jingyun Jin, Bin Chen, Xiangyang Zhan, Zhiyi Zhou, Hui Liu, Yun Dong

published 14 Jun 2021

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

Ömür Baysal, Naeem Abdul Ghafoor, Ragıp Soner Silme, Alexander N. Ignatov, Volha Kniazeva

published 27 May 2021

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PharmaNet: Pharmaceutical discovery with deep recurrent neural networks

Paola Ruiz Puentes, Natalia Valderrama, Cristina González, Laura Daza, Carolina Muñoz-Camargo, Juan C. Cruz, Pablo Arbeláez

published 26 Apr 2021

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Quercetin as a potential treatment for COVID-19-induced acute kidney injury: Based on network pharmacology and molecular docking study

Yue-Yu Gu, Min Zhang, Huan Cen, Yi-Fan Wu, Zhaoyu Lu, Fuhua Lu, Xu-Sheng Liu, Hui-Yao Lan

published 14 Jan 2021

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