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Molecular docking

Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2

Mahmoud Kandeel, Muhammad Nasir Iqbal, [ ... ], Sheikh Arslan Sehgal

Identification of some bioactive compounds from Trignonella foenumgraecum as possible inhibitors of PPAR_ϒ for diabetes treatment through molecular docking studies, pharmacophore modelling and ADMET profiling: An in-silico study

Olayinka Sunday Okoh, AbdulbasitHaliru Yakubu, [ ... ], Obasi Uche. Orji

A predicted structure of NADPH Oxidase 1 identifies key components of ROS generation and strategies for inhibition

Yezhou Liu, Shiyu Liang, [ ... ], Richard D. Ye

In silico elucidation of potential drug targets against oxygenase domain of Human eNOS Dysfunction

Abbeha Malik, Muhammad Nasir Iqbal, [ ... ], Sheikh Arslan Sehgal

Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations

Mouna Baassi, Mohamed Moussaoui, [ ... ], Said Belaaouad

Enhancement of neutrophil chemotaxis by trans-anethole-treated Staphylococcus aureus strains

Paweł Kwiatkowski, Aleksandra Tabiś, [ ... ], Iwona Wojciechowska-Koszko

Interleukin-10 as Covid-19 biomarker targeting KSK and its analogues: Integrated network pharmacology

Vidhya Rajalakshmi V., Akilandeswari Ramu, [ ... ], Thangavelu Sathiamoorthi

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis

Santosh Basnet, Madhav Prasad Ghimire, [ ... ], Achyut Adhikari

Identification of host genomic biomarkers from multiple transcriptomics datasets for diagnosis and therapies of SARS-CoV-2 infections

Bandhan Sarker, Md. Matiur Rahaman, [ ... ], Md. Nurul Haque Mollah

Integrated network pharmacology and molecular modeling approach for the discovery of novel potential MAPK3 inhibitors from whole green jackfruit flour targeting obesity-linked diabetes mellitus

Tejaswini Maradesha, Reshma Mary Martiz, [ ... ], Ramith Ramu

Curcumin’s mechanism of action against ischemic stroke: A network pharmacology and molecular dynamics study

Yangyang Wang, Guoxiu Zu, [ ... ], Chengdong Zhang

Synthesis, antimicrobial and molecular docking study of structural analogues of 3-((5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Saharish Khaliq, Mohsin Abbas Khan, [ ... ], Farhat Ullah

Repositioning of acefylline as anti-cancer drug: Synthesis, anticancer and computational studies of azomethines derived from acefylline tethered 4-amino-3-mercapto-1,2,4-triazole

Irum Shahzadi, Ameer Fawad Zahoor, [ ... ], Mariusz Mojzych

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