DETERMINATION OF PHYSICOCHEMICAL AND GEOMETRICAL PROPERTIES OF SOME CARVEDILOL DEREVITIVES

Authors

Abstract

ABSTRACT
Objective: Five derivatives of Carvedilol with different activities were studied in order to suggest unprepared derivative of carvedilol and suggestion
a general equation to calculate the activity foe any Carvedilol derivative..
Methods: GAUSSIAN 03 software employed to calculate physicochemical and geometrical properties of carvedilol derivatives, the calculated quantum
chemical parameters are: The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO),
dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), ionization potential (I), and the global electrophilicity (ω). The
resulting properties used in quantitative structure-activity relationship equation to predict activity.
Results: Suggested unprepared carvedilol derivative with an activity of 1.99 × 10
mg as well as development of a general equation, two formula for
calculate activity of carvedilol derivatives specifically Log 1/C = −29.5744 + 17.1334 Log p + 19603.97 ∆ HOMO-LUMO + 2.7725 μ – 38902 η by mean
of physicochemical properties and Log 1/C = 2828.25 + 15.01 N electron density − 308.016 O electron density + 306.97 H electron density + 0.32477
molecular length by mean of geometrical properties.
−5
Conclusion: This process may be considered the cost- and time-consuming process, according to the ability of suggestions, new structures to be
synthesized using computational chemistry methods.
Keywords: Quantitative structure-activity relationship, Density functional theory, Highest occupied molecular orbital and lowest unoccupied
molecular orbital gap, Global hardness, Global electrophilicity.

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Author Biography

Oraas Adnan Hatem, kufa university

CHEMISTRY DEPARTMENT

References

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Published

01-07-2016

How to Cite

Hatem, O. A., F. S. Abed Suhail, and A. Mousa Juda. “DETERMINATION OF PHYSICOCHEMICAL AND GEOMETRICAL PROPERTIES OF SOME CARVEDILOL DEREVITIVES”. Asian Journal of Pharmaceutical and Clinical Research, vol. 9, no. 4, July 2016, pp. 330-6, https://mail.innovareacademics.in/journals/index.php/ajpcr/article/view/12303.

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