Quantitative Structure-Activity Relationship and Molecular Modeling Studies on a Series of Hydroxypyrrolo[2,1-c][1,4]Benzodiazepine-5,11-dione Acting as Angiotensin Converting Enzyme I Inhibitors
Year: 2021
Type: article
Abstract: Angiotensin-Converting Enzyme (ACE) 1 shows myriad activities that can be associated with the rennin-angiotensin system. From hypertension and electrolyte balance to oxidative stress, ACE contributes to various functions in the body. The versatility of these inhibitors makes them an interesting subject to ponder upon. However, the purpose of this paper is to study a series of ACE inhibitors and predict yet better compounds of the series. Hence a series of hydroxypyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione compounds have been taken, and a quantitative structure-activity relationship (QSAR) study followed by modeling of molecules has been performed upon them, Obtained a cross-validated result (r 2 cv) of 0.713 carried out by Leave one out method (LOO), and predicted (r 2 press)=0.716 with the coefficient of correlation of (r) obtained by the multiple regression analysis is 0.944. A new series of compounds have been thus proposed based upon the QSAR model generated. These compounds were docked with the protein and ADME properties of each of the newly proposed compounds were studied using Swiss ADME that highlights physiochemical properties of the compounds, their lipophilicity, solubility, drug likeliness, pharmacokinetics, etc. Toxicity prediction of these compounds is also made, making them suitable leads against ACE 1.
Source: HAL
Authors: Neeraj Agarwal, Anjali Sharma, Arshita Jindal
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W3135539908