Role of lisinopril in the therapeutic management of cardiovascular disease by targeting microtubule affinity regulating kinase 4: molecular docking and molecular dynamics simulation approaches

Journal of Biomolecular Structure and Dynamics, Journal Year: 2022, Volume and Issue: 41(18), P. 8824 - 8830

Published: Nov. 14, 2022

Cardiovascular diseases (CVDs) are a major cause of premature adult death. Various factors contribute to the development CVDs, such as atherosclerosis leading myocardial infarction (MI), and compromised cardiac function after MI leads chronic heart failure with systemic health complications high mortality rate. Microtubule detyrosination has rapidly evolved an essential mechanism regulate cardiomyocyte contractility. affinity regulating kinase 4 (MARK4) regulates contractility in way that it promotes phosphorylation microtubule-associated protein 4, thereby facilitating access vasohibin 2-a tubulin carboxypeptidase-to microtubules for α-tubulin. Lisinopril, drug belonging class angiotensin-converting enzyme inhibitors, is used treat blood pressure. This also failure, which plays vital role improving survival rate post-heart attack. In this study, we will evaluate MARK4 inhibitory potential lisinopril employing molecular docking dynamics (MD) simulation approaches. Molecular analysis suggested binds significant binding forming interactions functionally residues MARK4. Additionally, MD deciphered structural stability MARK4-lisinopril complex. The findings studies established minimal deviations observed during simulation, affirming Altogether, study demonstrates lisinopril's crucial therapeutic management CVD by targeting MARK4.Communicated Ramaswamy H. Sarma.

Language: Английский

Exploration of the Electronic, Spectroscopic Properties, and Bonding of an Antimalarial Drug of Chromium Arene–Quinoline Half Sandwich Complex in Aqueous Solution: A PCM Investigation

Biointerface Research in Applied Chemistry, Journal Year: 2022, Volume and Issue: 13(4), P. 313 - 313

Published: Sept. 12, 2022

In this paper, using the mPW1PW91 functional, quantum chemical calculations were used to explore electronic, spectroscopic properties and bonding of an antimalarial drug chromium arene–quinoline half sandwich complex in gas aqueous phases. The solvent effects examined self-consistent reaction field theory (SCRF) based on polarizable continuum model (PCM). Reactivity parameters chloroquine compared. molecular these molecules related their biological activity. studied chloroquine's octanol-water partition coefficient (log P) calculated correlation between hardness activity was illustrated. temperature dependence thermodynamic investigated. Cr-C bonds illustrated NBO QTAIM analyses.

Language: Английский