Computational exploration of maternal embryonic leucine zipper kinase (MELK) as a cancer drug target.

ABSTRACT: Maternal embryonic leucine zipper kinase (MELK) is of vital importance due to its significant role in cancer development and its association with poor prognosis in different cancers. Here, we employed several computer aided drug design approaches to shortlist potential binding molecules of MELK. For virtual screening, asinex oncology library (containing 6334 drugs) and comprehensive marine natural products database (containing approximately 32,000 drugs) were used. The study identified two drug molecules: Top-2 and Top-3 as high affinity binding MELK molecules compared to the control co-crystalized Top-1 inhibitor. Both the shortlisted compounds and the control showed high stable binding free energy and high GOLD score. The compounds and control also reported stable dynamics with root mean

SUBMITTER: Makki Almansour N 

PROVIDER: S-EPMC9235044 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature