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Molecular docking

Machine learning combining external validation to explore the immunopathogenesis of diabetic foot ulcer and predict therapeutic drugs

Zhongwen Lu, Na An, Shouwei Sheng, Mao Hong, Pin Deng, Junde Wu, Shengji Zhang, Zhaojun Chen

published 01 Aug 2025

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Transcriptome combined single-cell sequencing explores molecular mechanisms of ANGPTL4 in sepsis-induced acute lung injury

Ying Qi, Changqi Zhou, Bing Chen

published 31 Jul 2025

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Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors

Emira Noumi, Mejdi Snoussi, Nouha Bouali, Mamdouh M. Alshammari, Hisham N. Altayb, Muhammad Afzal, Vincenzo De Feo

published 31 Jul 2025

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Evaluating the inhibitory efficacy of Oxalis phytocompounds on monoamine oxidase B: An integrated approach targeting age related neurodegenerative diseases through molecular docking and dynamics simulations

Ram Lal (Swagat) Shrestha, Shiva M. C., Ashika Tamang, Manila Poudel, Nirmal Parajuli, Aakar Shrestha, Timila Shrestha, Samjhana Bharati, Binita Maharjan, Bishnu P. Marasini, Jhashanath Adhikari Subin

published 30 Jul 2025

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Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach

Naisarg Patel, Samrat Sarkar, Bala Murali V M, Ishan Kashyap, Premkumar Thiruselvam, Vino Sundararajan, Sajitha Lulu Sudhakaran

published 23 Jul 2025

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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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