Hepatitis C Virus (HCV), affecting millions of people worldwide, is the leading cause of liver disorder, cirrhosis, and hepatocellular carcinoma.
Identified novel PDGFR inhibitor targeting non-small cell lung cancer using machine learning from vast library of 1.04 million compounds.
Computer-aided drug design was used to investigate the interaction patterns between the SARS-CoV-2 main protease and small molecule ligands and identify potential anti-coronavirus drugs.
We identified potential YEATS2 YEATS domain inhibitor candidates by integrating multiple computational approaches. The optimized compounds op2-1, op2-6, op3-5, and op3-6 demonstrate strong binding affinities towards the YEATS2 YEATS domain.
HTVS revealed Montelukast as top-scoring SCD1 inhibitor. Reduction in hepatic fat accumulation and oxidative stress by Montelukast indicates its pharmacological potential in metabolic disorders.