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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

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

Mohammed Hawash, Dina Ghannam, [ ... ], Mohammed T. Qaoud

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, [ ... ], Tarek M. Abdelghany

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. Mahbub Morshed

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

Weiming Cai, Huayan Chen, [ ... ], Tangming Guan

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

Xiang Li, Sishi Jiang, [ ... ], Yingchun Hu

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, [ ... ], Umer Rashid

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

Ming Du, Shuang He, Jiaojiao Liu, Long Yuan

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

Saud Almawash, Sitah Alharthi

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, [ ... ], Magdi E. A. Zaki

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

Yong Xu, Yongxia Li, [ ... ], Xiaojian Ye

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

Jiaxin Zhang, Liang Hong, [ ... ], Jing Zhao

Computationally accelerated identification of P-glycoprotein inhibitors

Lauren A. McCormick, James W. McCormick, [ ... ], Pia D. Vogel

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