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Molecular docking

CD44 as a novel therapeutic target in pulmonary arterial hypertension: Insights from multi-omics integration and molecular docking

Wei Chen, Lingling Zhang, Haiyan Qi

published 19 Sep 2025

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Thiazole-carboxamide derivatives as potent antioxidant agents with drug-like properties: In vitro, molecular docking, and DFT studies

Mohammed Hawash, Dina Ghannam, Leen Dawoud, Mais Dawoud, Ahmed Eid, Lara Alhajj, Mohammed T. Qaoud

published 19 Sep 2025

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Biochemical description of ozonized propolis and its activity against pathogenic microorganisms, cancer cells, and inflammation with molecular docking interaction

Aisha M. H. Al-Rajhi, Sulaiman A. Alsalamah, Husam Qanash, Abdulrahman S. Bazaid, Abdu Aldarhami, Hashim R. Felemban, Hattan S. Gattan, Norah Mohammed AlZamil, Dalia Daws, Tarek M. Abdelghany

published 17 Sep 2025

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Exploring Dolichos lablab compounds as potential inhibitors for fusion (F) protein of human metapneumovirus (HMPV): A systematic computational approach

Md. Mainuddin Hossain, Md. Jahid Hasan Apu, Md. Faisal Bin Abdul Aziz, Md. Tanzimur Rahman Tanjil, Liton Chandra Das, Antora Kar, Fatematuz Zuhura Evamoni, Md. Mahbub Morshed

published 11 Sep 2025

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HLX and SLC25A20: Immunologic regulators bridging ankylosing spondylitis and uveitis via multi-omics integration and machine learning

Weiming Cai, Huayan Chen, Dong Huang, Xiaoli Ma, Dongbo Jiang, Tangming Guan

published 10 Sep 2025

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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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