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Hydrogen bonding

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

Resolution of physics and deep learning-based protein engineering filters: A case study with a lipase for industrial substrate hydrolysis

Spencer Gardiner, Peter Dollinger, [ ... ], Dennis Della Corte

Phytochemical profiling and bioactivity validation of Moringa oleifera leaves: Antimicrobial, antidiarrheal, analgesic, and in silico insights

Mohammad Abdullah Taher, Md. Ashraful Islam, [ ... ], Mala Khan

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

AI-assisted discovery of potent FGFR1 inhibitors via virtual screening and in silico analysis

Ram Lal (Swagat) Shrestha, Ashika Tamang, [ ... ], Jhashanath Adhikari Subin

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

Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis

Md. Mainuddin Hossain, Juthi Adhikari, [ ... ], Abu Zaffar Shibly

Phytochemical and pharmacoinformatics analysis of a traditional antipsoriatic oil formulation for its potential against proinflammatory cytokines TNF-α and IL-17A

Nayak Deeksha Dayanand, Vasudha Devi, [ ... ], Rajasekhar Chinta

A novel strategy for resource utilization of oily drilling waste fluids in northern Shaanxi: Stepwise flotation of bentonite and barite using SDS and interfacial reaction mechanisms

Liu Lihu, Shi Jiahe

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

Saud Almawash, Sitah Alharthi

Targeting the cyclin D/CDK4 Axis to unlock new therapeutic approaches to enhance cancer treatment

Ibrahim Khater, Aaya Nassar

Interaction of nanoplastics with metronidazole and ciprofloxacin: The Trojan Horse effect

Emiliano Perez-Sanchez, Ana Martínez

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