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Hydrogen bonding

Identifying potential inhibitors for wild-type EGFR tyrosine kinase through a cross-talk pathway strategy and an in-silico drug repurposing method

Dorra Abdelmalek, Kawther Bedchich, [ ... ], Mohamed Sami Aifa

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, [ ... ], Khuram Ashfaq

Analysis of molecular targets and mechanisms of Bisphenol F (BPF)-induced non-alcoholic fatty liver disease (NAFLD) based on network toxicology and molecular dynamics

Riwei Wang, Qiangming Liao, [ ... ], Yun Xia

Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor

Ali Sultan Khazaal Nazal, Amjed Majid Rashid Alrashedi, Lamia Abdultef Risan Al-Iessa, Mustafa Abdulkadhim Hussein Ali Rabeea

Surface modification of carbon-based adsorbents derived from coal gasification slag for the efficient adsorption of trimethoprim

Zhiqiang Yang, Jia Liu, Qingchao Li

Integrative computational analysis of plant-derived flavonoids as inhibitors of Listeriolysin O and Internalin A in Listeria monocytogenes

Shahadul Hassan Sourav, Noimul Hasan Siddiquee, [ ... ], Imam Hossain

In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, [ ... ], Md. Monirul Islam

Solution structure of mouse HBS1L/SKI7-specific UBA domain in complex with ubiquitin: Implications for stalled ribosome recognition

Nobukazu Nameki, Fahu He, [ ... ], Kanako Kuwasako

Probiotics, synbiotics and berberine in Type 2 diabetes mellitus: A systematic review, meta-analysis, and molecular dynamics simulation study

Md. Shadin, Md. Shimul Bhuia, [ ... ], Muhammad Torequl Islam

System immunoinformatics–based design of a multi-epitope vaccine candidate against La Crosse virus

Md. Habib Ullah Masum, Homaira Pervin Heema, [ ... ], Mohammad Sharif Uddin

Anti-inflammatory and immunomodulatory potential of lignans from Artemisia cina: Integrated quantum, docking, and cytokine expression studies

Montserrath Abigail León Flores, Jocelyn Maza López, [ ... ], Rosa Isabel Higuera-Piedrahita

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, [ ... ], Chenjun Hu

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

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