Computational insights into novel inhibitors: virtual screening of small molecules against human carbonic anhydrase II

Carbonic anhydrases, zinc-based metalloproteins, facilitate the reversible conversion of CO2 into carbonic acid when transported through blood vessels and subsequently regulate the physiological pH. In humans, this enzyme has been the therapeutic target for numerous diseases, as its abnormal regulat...

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Bibliographic Details

Published in:	Frontiers in Chemistry
Main Authors:	Sermarajan Arunachalam, Balamurali M. M., Ramachandran Gnanasekaran
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2025-10-01
Subjects:	carbonic anhydrase inhibitors structure-based drug discovery virtual screening sulfonamide molecular dynamics
Online Access:	https://www.frontiersin.org/articles/10.3389/fchem.2025.1627793/full