Molecular modeling and dynamics simulation analysis of KATNAL1 for identification of novel inhibitor of sperm maturation.

In conclusion, our results revealed the ATP binding mode of KATNAL1 and identified calotropin as a potential lead molecule against it showing high binding efficiency with good bioavailability and no mutagenicity. Further in vitro and in vivo bioassay of calotropin could facilitate the development of novel non-hormonal male-specific contraceptive in near future. PMID: 28093975 [PubMed - as supplied by publisher]

https://www.ncbi.nlm.nih.gov/pubmed/28093975?dopt=Abstract

Source: Combinatorial Chemistry and High Throughput Screening - January 15, 2017 Category: Chemistry Authors: Sarma K, Roychoudhury S, Bora SS, Dehury B, Parida P, Das S, Das R, Dohutia C, Nath S, Deb B, Modi MK Tags: Comb Chem High Throughput Screen Source Type: research