QSAR studies on chalcones and flavonoids as anti-tuberculosis agents using genetic function approximation (GFA) method.
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).
Sivakumar
Ponnurengam Malliappan
PM
Department of Biotechnology, Indian Institute of Technology Madras, Chennai 600036, India.
Geetha Babu
Sethu Kailasam
SK
Mukesh
Doble
D
D000995:Antitubercular Agents / Q000737:chemistry / Q000494:pharmacology*; D047188:Chalcones / Q000737:chemistry / Q000494:pharmacology*; D005419:Flavonoids / Q000737:chemistry / Q000494:pharmacology*; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship
D000995:Antitubercular Agents; D047188:Chalcones; D005419:Flavonoids