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Hydrogen bonding

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

Characterization of multi-targeted insulin-mimetic antidiabetic peptides using in silico approaches

Anas Bilal, Ghulam Mustafa

Nano-polymeric curing agents for enhancing water stability in sandy soils: A sustainable approach for ecological slope protection

Shanshan Zhao, Aijun Chen, Xiong Shi, Zheng Li

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, [ ... ], Aleksandra Swiercz

Structure-based identification of bioactive compounds as trace amine-associated receptor 1 agonists for the therapeutic management of major depressive disorder

Abdelbaset Mohamed Elasbali, Ahmed S. Ali, [ ... ], Md. Imtaiyaz Hassan

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

Emira Noumi, Mejdi Snoussi, [ ... ], Vincenzo De Feo

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., [ ... ], Jhashanath Adhikari Subin

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