Computational Approach to Identifying New Chemical Entities as Elastase Inhibitors with Potential Antiaging Effects.

ABSTRACT: In the aging process, skin morphology might be affected by wrinkle formation due to the loss of elasticity and resilience of connective tissues linked to the cleavage of elastin by the enzymatic activity of elastase. Little information is available about the structural requirements to efficiently inhibit elastase 1 (EC 3.4.21.36) expressed in skin keratinocytes. In this study, a structure-based approach led to the identification to the pharmacophoric hypotheses that described the main structural requirements for binding to porcine pancreatic elastase as a valuable tool for the development of skin therapeutic agents due to its similarity with human elastase 1. The obtained models were subsequently refined through the application of computational alanine-scanning mutagenesis to evaluate the

SUBMITTER: Pitasi G 

PROVIDER: S-EPMC11508974 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature