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Hydrogen bonding

Virtual screening of Kocuria oceani AT-1 metabolites as potential maize growth regulators under drought conditions using molecular docking and dynamics simulation

Muhammad Usama, Mahwish Salman, Ghulam Mustafa

Structure-guided identification of a potential inhibitor targeting the VacA toxin of Helicobacter pylori

Farzana Akter, Md. Nur Islam, [ ... ], Md. Murad Hossain

Enhancing perovskite solar cells efficiency via dual surface passivation

Refka Sai, Shrouq H. Aleithan

Heptapharmacological activity of Quercetin-3-O-phosphate against lung cancer pathways

Maryam Abdulrahman Alahdal, Hadil Alahdal, [ ... ], Abeer Al Tuwaijri

Integrative metagenomics and structural bioinformatics identify explainable gut microbial variants associated with Crohn’s disease

Nadeem Khan, Muhammad Muneeb Nasir, [ ... ], Masood Ur Rehman Kayani

AI-driven molecular diversification and ligand-based optimization of macitentan derivatives targeting VEGFR1 and endothelin signaling pathways

Sümeyra Koç Sahin, Nouman Ali

GC–MS based tentative identification of γ-sitosterol from Brassica nigra seeds and evaluation of its anticancer potential: An integrated in vitro and in silico study

Sajidur Rahman Akash, Tawsif Al Arian, [ ... ], Md. Sarafat Ali

Integrated in silico and in vivo larvicidal evaluation of compounds targeting juvenile hormone for malaria vector control

Eric Kibagendi Osoro, Adeniyi Ayinde Abdulwahab, [ ... ], Damilola Samuel Bodun

In silico screening and molecular analyses identify apigenin from Scutellaria barbata as a potent AKT1 inhibitor in breast cancer

Md. Maruf Khan, Md. Arju Hossain, [ ... ], M. Nazmul Hoque

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

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