Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry

Abstract

Computational Chemistry Application of Physicochemical Descriptors: QSAR Study on Some β-Carboline Compounds

Author(s): Oraas Adnan Hatem

In the present investigation, the applicability of various physicochemical parameters has been tested for the QSAR study on some β-carboline compounds extracted from Harmine, in order to predict new unprepared derivatives with the best activity as a potent anticancer agent. Quantitative Structure Activity Relationship (QSAR) has been derived for a set of β-carboline compounds to explore the relationship between the physicochemical properties (such as: heat of formation, partition coefficient, molar refractivity, ΔE HOMO-LUMO, Ionization Potential (IE), Electron Affinity (EA), Chemical Hardness (η), The Electronegativity (χ) and Global electrophilicity Index (ω) and activity expressed as logIC50. Multi-linear Regression Technique (MLR) has been employed and the model gave significant regression coefficients. The physicochemical properties of each compound were obtained utilized GUSSAIN software at the PM3 (Parametric Method 3) level after full geometry optimization. Three new β-carboline compounds have been predicting with an interested very high value of activity, where the value of Log IC50 was -18.932, -18.747and -23.66 for N1-βC, N2-βC and N3-βC respectively. The more active β-carbolines are all more lipophilic and larger than the less active compounds.


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