Docking studies and molecular dynamics simulation of triazole benzene sulfonamide derivatives with human carbonic anhydrase IX inhibition activity.

ABSTRACT: Carbonic anhydrase IX has been used as a hypoxia endogenous marker in a range of solid tumors including renal cell, lung, bladder and tumors of the head and neck. α-CA IX isozyme is over-expressive in hypoxic environment which becomes an attractive target for the design of inhibitors' targeting cancer particularly, tumor progression and invasion. In the process of designing new leads for the inhibition of tumor-associated hCA IX, the best triazole benzene sulfonamide derivatives were obtained from the QSAR model published in the research paper as cited. The statistically validated QSAR model was utilized for bioactivity prediction of novel leads. Further the designed molecules having good scores were subjected to molecular docking studies and molecular dynamic simulation studies. Designed

SUBMITTER: P G 

PROVIDER: S-EPMC9044052 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature