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Molecular docking

Unveiling the mechanism of Pogostemon cablin (Blanco) Benth in treating heat illnesses via network pharmacology and molecular simulation

Xiang Li, Sishi Jiang, Haili Li, Shilin Li, Yingchun Hu

published 08 Sep 2025

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Secondary metabolites isolated from Fernandoa adenophylla (Wall. ex G.Don) steenis as multitarget inhibitors of cholinesterases for the treatment of Alzheimer’s Disease, followed by molecular docking studies

Maria, Asifullah Khan, Rahaf Ajaj, Abdur Rauf, Marryum , Zafar Ali Shah, Zubair Ahmad, Hassan A. Hemeg, Umer Rashid

published 05 Sep 2025

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Uncovering key biomarkers, potential therapeutic targets and development of deep learning model in heart failure

Ming Du, Shuang He, Jiaojiao Liu, Long Yuan

published 03 Sep 2025

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Identification of potent antibacterial inhibitors targeting methyltransferase Mtr1/TrmD in Haemophilus influenzae via molecular dynamics simulations

Saud Almawash, Sitah Alharthi

published 28 Aug 2025

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Novel thiazole derivatives as effective anti-cancer agents against human osteosarcoma cell line (SaOS-2): Microwave-assisted one-pot three-component synthesis, in vitro anti-cancer studies, and in silico investigations

Arif Mermer, Aydın Tahmasebifar, Sami A. Al-Hussain, Gizem Tatar Yılmaz, Zeynep Dilan Turgut, Aqsa Mushtaq, Ameer Fawad Zahoor, Ali Irfan, Magdi E. A. Zaki

published 26 Aug 2025

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Curcumin inhibits ferroptosis through dessuccinylation of SIRT5-associated ACSL4 protein, and plays a chondroprotective role in osteoarthritis

Yong Xu, Yongxia Li, Lei Liu, Qingling Jing, Xiaojian Ye

published 18 Aug 2025

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Gout management: Patent analytics and computational drug design explores URAT1 inhibitors landscape

Jiaxin Zhang, Liang Hong, Wenfei Xu, Xin Zhang, Huina Fu, Xinan Song, Jing Zhao

published 13 Aug 2025

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Computationally accelerated identification of P-glycoprotein inhibitors

Lauren A. McCormick, James W. McCormick, Chanyang Park, Courtney A. Follit, John G. Wise, Pia D. Vogel

published 13 Aug 2025

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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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