Computational Study of Network and Type-I Functional Divergence in Alcohol Dehydrogenase Enzymes Across Species Using Molecular Dynamics Simulation

Autor:	Suhyun Park, Petrina Jebamani, Yeon Gyo Seo, Sangwook Wu
Jazyk:	angličtina
Rok vydání:	2024
Předmět:	alcohol dehydrogenases (ADH) network theory molecular dynamics simulation type-I functional divergence posterior probability Microbiology QR1-502
Zdroj:	Biomolecules, Vol 14, Iss 11, p 1473 (2024)
Druh dokumentu:	article
ISSN:	2218-273X
DOI:	10.3390/biom14111473
Popis:	Alcohol dehydrogenases (ADHs) are critical enzymes involved in the oxidation of alcohols, contributing to various metabolic pathways across organisms. This study investigates type I functional divergence within three ADH1 families: Saccharomyces cerevisiae (PDB ID: 4W6Z), Gadus morhua (PDB ID: 1CDO), and Homo sapiens (PDB ID: 1HDX). Understanding the molecular evolution and mechanisms underlying functional divergence of ADHs is essential for comprehending their adaptive significance. For this purpose, we performed a computational analysis that included structural characterization of ADHs through three-dimensional modeling, site-specific analysis to evaluate selective pressures and evolutionary constraints, and network analysis to elucidate relationships between structural features and functional divergence. Our findings indicate substantial variations in evolutionary and structural adaptations among the ADH families.
Databáze:	Directory of Open Access Journals
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