QSAR studies on chalcones and flavonoids as anti-tuberculosis agents using genetic function approximation (GFA) method.

Abstract:

:Design of compounds having good anti-tubercular activity is gaining much importance in the field of tuberculosis research due to reemergence of antibiotic resistance strains. In this paper quantitative structure activity relationships (QSAR) were developed on chalcones, chalcone-like compounds, flavones and flavanones to understand the relationship between biological activity and structural features. Genetic function approximation (GFA) method was used to identify the descriptors that would lead to good regression equations. The best molecular descriptors identified were Jurs descriptors (Jurs charged partial surface area), hydrogen bond donor, principal moment of inertia, molecular energy, dipole magnetic, molecular area, absorption, distribution, metabolism and excretion (ADME) properties and Chi indices (Kier & Hall chi connectivity indices). Excellent statistically significant models were developed by this approach (r(2)=0.8-0.97) for the four groups of compounds. The cross validated r(2) (XV r(2)) which is an indication of the predictive capability of the model for all the cases was also very good (=0.79-0.94).

authors

Sivakumar PM,Geetha Babu SK,Mukesh D

doi

10.1248/cpb.55.44

subject

Has Abstract

pub_date

2007-01-01 00:00:00

pages

44-9

issue

1

eissn

0009-2363

issn

1347-5223

pii

JST.JSTAGE/cpb/55.44

journal_volume

55

pub_type

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