Design of a Novel Ligand Derived from Nigella_Sativa Plant to Inhibit Voltage-Dependent Calcium Channel to Diminish Blood Pressure Using Bioinformatics Tools

Hypertension, a significant risk factor for heart attacks and premature death, affects a largeportion of the global population. Many people rely on modern medications like calcium channelblockers (CCBs) to control their blood pressure.[۱] CCBs work by blocking the entry of calcium ionsinto smooth muscle cells, resulting in vasodilation and lower blood pressure.[۱] Recent researchsuggests that Thymol, derived from Nigella_sativa, can also inhibit Voltage-dependent L-type calciumchannel )۷UHF(, leading to vasodilation and decreased blood pressure.[۲,۳] Likewise, Carvacrol, amonoterpenic phenol found in various herbal oils, has demonstrated cardiovascular effects such asfibrinolysis, vasorelaxation, and the reduction of blood pressure in previous studies.[۲] This study aimsto lower blood pressure with the new ligand compared to two antihypertensive ligands Thymol andCarvacrol.This research project used PubChem and PDB to analyze the structure of Thymol, Carvacrol and ۷UHF.In addition, the new ligand designed by ChemDrow and Chem۳D. Molecular docking was screenedusing iGEMDOCK version ۲.۱.The calculated ligand receptor (protein) interaction energy isrepresented by docking scores (DOS). More negative scores indicate a stronger likelihood of binding.The binding of the ۷UHF protein to thymol and carvacrol was investigated. Their energy levels werequite low (-۶۲.۵ and -۶۱.۴). However, a new ligand called ۳-isopropyl-۶-methylbenzene-۱,۲-diol wasdesigned, which showed significantly higher energy efficiency (-۷۷.۳) and better results compared tothymol and carvacrol.Ligand properties: Chemical Formula: C۱۰H۱۴O۲, Exact Mass: ۱۶۶/۰۹۹, Molecular Weight: ۱۶۶/۲۲۰The findings revealed that novel ligand which designed for the study can be a potent inhibitor ofhypertension. Among them, the protein (۷UHF) derivative may be the more effective for the treatmentof the disease. Based on the findings. It is recommended that in-vitro and in-vivo studies be carried outto determine the efficacy of this ligand against hypertension disease.

کلیدواژه ها:

Thymol ، Carvacrol ، Drug-design ، calcium channel ، Hypertension