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Molecular docking

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

Toxicity analysis of food contaminants based on network toxicology and molecular docking: A case study of Zearalenone

Xiaobo Xu, RuiLi Miao, [ ... ], Hanna Fotina

In-silico identification of bacterial key-genes directly or indirectly associated with the development and progression of colorectal cancer for exploring anti-bacterial agents

Nibas Kumar Pal, Md. Kaderi Kibria, [ ... ], Md. Nurul Haque Mollah

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

Quercetin suppresses the progression of HBV-associated hepatocellular carcinoma by modulating the EGFR signaling pathway

Zhijuan Wang, Jinzhen Huang, [ ... ], Qiusheng Zhong

Inhibitory effects of mycosubtilin on proliferation of colon cancer SW480 cells

Jun Yang, Qiong Wu, [ ... ], Jinyu Li

Hydrazone-schiff base derivatives of 4-(tert-butyl)benzoic acid as potent enzyme inhibitors: In vitro α-amylase, α-glucosidase, tyrosinase inhibition and computational studies

Imen Zghab, Sajjad Ahmad, [ ... ], Momin Khan

Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach

Protyoi Chakraborty, Saithajit Mohajan, [ ... ], Monir Uzzaman

In silico evaluation of garlic-derived organosulfur compounds as multi-target inhibitors of breast cancer biomarkers

Courage Siame, Benedict Ofori, Lily Paemka, Kwabena Owusu Danquah

In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

Neha Sharma, Abhijit Debnath, [ ... ], Rajesh Kumar Singh

Deciphering the molecular network of Trichostatin A in regulating Alzheimer’s disease screening of core genes and mechanistic investigation based on multidimensional bioinformatics and molecular simulation

Changze Ou, Binbin Chen, Jun Deng, Huajun Long

Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors

Hari Ram Sharma Paudel

Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, [ ... ], Xue Yi

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