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Home  >  Volume 37

Molecular Modelling Analysis of the Antihypertensive Drug-Amlodipine by A.S Gidado, A.B Suleiman,B.I Adamu, M.A Shariff and A. Muhammad (pages 225-234)
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Abstract

Amlodipine(C20H25ClN2O5) is a medication used to lower blood pressure and prevent chest pain. In this study, a report of theoretical investigation of amlodipine aiming to shed more light on the energetics and molecular structure of this compound is presented. The molecular geometry optimizations and vibrational spectra calculations were performed with the Gaussian 03W software package  by using DFT methods with LSDA and  B3LYP functionals. Classical mechanic calculations of bond lengths and bond angles with Newton-Raphson optimization method of Conflex 7 software package  were  performed and the results agreed with those of DFT. In the results obtained for Mulliken atomic charges, it is worthy to mention that  C2, C10, C16 and C23 exhibit positive charges while C3, C4, C5, C6, C7, C8, C9, C11, C12, C13, C14, C15, C17, C18, C19 and C21 atoms exhibit negative charges. The presence of large negative charge on N, negative charges on O and net positive charge on H atom may suggest the formation of intermolecular interaction in solid forms. The ir-spectra calculated for this work indicate no imaginary frequencie and thus it represents a true minimum on the potential energy surface. High and low intense frequency with different modes of vibration such as a strong C-H stretching mode of vibration, asymmetric C-H mode of vibration, strong C-H bend mode of vibration and weak C = C stretching mode of vibration have been observed and reported. Total energy and dipole moment have been calculated and reported. Other properties computed for the titled compound include molar refractivity, index of refraction, surface tension, polarizability and density using ChemSketch 12. This work specifically contributed in the calculation of  Mulliken atomic charges, dipole moment, potential energy profile surface tension, index of refraction and surface tension.The results obtained have given further understanding of the molecular structures and energetics of this antihypertensive drug.

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