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In-Silico investigation of drug delivery efficacy, Chemical Reactivity Properties and Bioactivity Scores in the Treatment of Arterial Hypertension

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Author Affiliations

  • 1Laboratory of Chemical Physics-Materials and Molecular Modeling (LCP3M) University of Abomey-Calavi (UAC), 03 BP 3409 Cotonou – Benin
  • 2Laboratory of Chemical Physics-Materials and Molecular Modeling (LCP3M) University of Abomey-Calavi (UAC), 03 BP 3409 Cotonou – Benin and National High School of Applied Biosciences and Biotechnologies (ENSBBA) National University of Sciences, Technologies, Engineering and Mathematics (UNSTIM), BP 486 Abomey, Sogbo-Aliho – Benin
  • 3Laboratory of Chemical Physics-Materials and Molecular Modeling (LCP3M) University of Abomey-Calavi (UAC), 03 BP 3409 Cotonou – Benin
  • 4Laboratory of Chemical Physics-Materials and Molecular Modeling (LCP3M) University of Abomey-Calavi (UAC), 03 BP 3409 Cotonou – Benin

Res.J.chem.sci., Volume 15, Issue (1), Pages 16-24, February,18 (2025)

Abstract

In the present work carried out a comparative study of the anti-hypertensive properties of five natural molecules: S-Allycysteine (contained in garlic), Capsaicin (contained in chilli pepper), Gingerol (contained in ginger), Piperidine and Geraniol (contained in bay leaves). By using quantum chemical approaches as density functional theory (DFT) and molecular docking strategies through ADMET analysis, drug-like properties predictions have been provided and characterized. Ananalysis of the various results obtained leads to the following conclusions that all of these molecules can be used in clinical trials because they are pharmacologically very active. Overall, all of the five compounds studied had a strong inhibitory effect on the angiotensin II receptor type (ATR1), as protein responsible for arterial hypertension. The complexes formed between each of the molecules and ATR1 were stabilised by Van der Waals (VdW) forces and the hydrogen bonds have been established between the inhibitors and the amino acids sites. Moreover, Piperidine, Geraniol and S-Allycysteine stand out the most biologically active. They have the best antihypertensive properties of the five molecules. Definitively, garlic and bay leaves appears to be the best choice for treating high blood pressure.

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