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Molecular docking

Cloning, heterologous expression, and expression analysis of SinSyn7 gene from Sinomenium acutum

Jiabei Chen, Xinyu Chen, Li Zhang, Shiyi Huang, Xinbo Chen, Xueshuang Huang, Hua Yang

published 09 Jul 2025

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Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations

Amar Waiba, Anuraj Phunyal, Tika Ram Lamichhane, Madhav Prasad Ghimire, Hari Nyaupane, Ashish Phuyal, Achyut Adhikari

published 09 Jul 2025

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Exploring the mechanism of Synechococcus sp. XM-24 in gastric cancer treatment via network pharmacology and molecular docking

Jiayi Li, Yamei Ma, Longzhi Guo, Junhong Liu, Lin Li

published 02 Jul 2025

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Integrating network pharmacology and experimental verification to explore the protective effects of Evodia rutaecarpa in ischemic stroke

Zhixuan Huang, Jian Liu, Hui Li, Hengjun Huang, Yangwen Ai, Dongyue Zhou

published 27 Jun 2025

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In-silico study of approved drugs as potential inhibitors against 3CLpro and other viral proteins of CoVID-19

Imra Aqeel, Abdul Majid, Tahani Jaser Alahmadi, Areej Althubaity

published 25 Jun 2025

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Hederagenin’s uric acid-lowering effects in hyperuricemic mice: Mechanistic insights from molecular docking and in vivo analysis

Ping Chen, Ya-ni Tian, Jing-tao Wang, Xiang-lin Yin, Bao-sheng Guan, Xue Bai

published 24 Jun 2025

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In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy

Ahmad Zeb, Hussain Ali, Jehan Zeb Khan, Fawad Ali Shah, Abdullah Alattar, Fawaz E. Alanazi

published 20 Jun 2025

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Drug–drug interactions between epidermal growth factor receptor tyrosine kinase inhibitors and rivaroxaban in vitro and in vivo

Dongxu Wang, Shuanghu Wang, Hualan Wu, Peiwu Geng, Yang An, Xiaoyue Zhou, Minghui Du, Yuwei Li, Jia Chong, Yingying Li, Fang Wang, Zebei Lu, Yu Wang, Jiefu Yang, Chuanbao Li, Dapeng Dai, Hao Chen

published 03 Jun 2025

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Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach

Gyaltsen Dakpa, Yu-Ting Chiang, Li-Yin Lin, Nai-Wen Tsao, Chung-Hsuan Wang, Horacio Pérez-Sánchez, Jorge Ricardo Alonso Fernández, Sheng-Yang Wang

published 28 May 2025

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Hancinone possesses potentials on increasing the ability of HMC3 cells to phagocytosis of Aβ_1-42 via TREM2/Syk/PI3K/AKT/mTOR signaling pathway

Yushun Zhou, Guran Yu, Hao Li

published 27 May 2025

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Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies

Abdur Rauf, Rahaf Ajaj, Zuneera Akram, Majid Khan, Abdul Wadood, Maryam Zulfat, Zafar Ali Shah, Abdulhakeem S. Alamri, Walaa F. Alsanie, Majid Alhomrani, Humaira Hussain, Dorota Formanowicz

published 23 May 2025

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2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

Meriem Khedraoui, El Mehdi Karim, Oussama Abchir, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

published 20 May 2025

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Integrating in vitro and in silico approaches for exploring antidiabetic potential of dimethyl and thiomethyl indolinone derivatives

Kashif Ali, Ahmed A. Elhenawy, Waqas Alam, Khalaf F. Alsharif, Khalid J. Alzahrani, Haroon Khan, Long Chiau Ming, Rahul G. Ingle

published 16 May 2025

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