In Silico Identification of Tripeptides as Lead Compounds for the Design of KOR Ligands.

ABSTRACT: The kappa opioid receptor (KOR) represents an attractive target for the development of drugs as potential antidepressants, anxiolytics and analgesics. A robust computational approach may guarantee a reduction in costs in the initial stages of drug discovery, novelty and accurate results. In this work, a virtual screening workflow of a library consisting of ~6 million molecules was set up, with the aim to find potential lead compounds that could manifest activity on the KOR. This in silico study provides a significant contribution in the identification of compounds capable of interacting with a specific molecular target. The main computational techniques adopted in this experimental work include: (i) virtual screening; (ii) drug design and leads optimization; (iii) molecular dynamics. The b

SUBMITTER: Stefanucci A 

PROVIDER: S-EPMC8399634 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature