Link to bioRxiv paper:
http://biorxiv.org/cgi/content/short/2023.07.24.550267v1?rss=1
Authors: KS, J., Jeeva, P., Muthusamy, A.
Abstract:
The cardiovascular sarcoplasmic reticulum (SR) calcium (Ca2+) is an imperative determinant of cardiac functionality. In addition, anomalies in Ca2+ handling protein and atypical energy metabolism are inherent in heart failure. This study aims to assess the major Ca2+ handling proteins which may be involved in the Ca2+ malfunction. Thirteen proteins absorbed from interaction analysis were docked with four optimal phytochemicals from Crataegus oxyacantha (COC) to identify the potential agonist/antagonist against those anomalies. Furthermore, the ADMET profile of tyramine, vitexin, epicatechin, and epicatechin gallate was acclimated to evaluate potential drugability utilizing QikProp by Schrodinger.Keeping this in view, critical molecular docking evaluations were performed using Glide, autodock, and autodock vina. Based on the results of 156 dockings by Maestro, auto-dock, and auto-dock vina, PKA C alpha with epicatechin gallate exhibits good interaction. Therefore, a 2000ns molecular dynamics (MD) simulation was utilized to assess the feasible phytochemical epicatechin gallate - PKA C alpha complex binding stability utilizing Desmond. Result shows, epicatechin gallate from COC has high possibilities to inhibit the aberrant cardiac Ca2+ signaling proteins due to its conformational rigidity.
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