Quantitative Structure Activity Relationship Studies on Anisomeles Derived Compounds Targeting Tuberculosis

Mahendran Radha, Naga Soundarya. Rajendran and Jeyabasker Suganya

Background: Mycobacterium tuberculosis has been present in human population from Egyptian mummies to iPhone smarties. Till date, there is no complete eradication of this disease. Several strategies had been employed for TB treatment, but still, it's insufficient to fulfill the major challenge. Objectives: Our main objective is to find antimycobacterial natural compounds against tuberculosis. Several studies depict that InhA is a vital enzyme of M.tuberculosis in control of cell wall synthesis, which could be of great interest as target for the synthesis of new anti-tubercular drugs.In recent years, thrust in the discovery of new anti-TB agents from natural sources has been improved. Moreover, plant-derived phytochemicals have been traditionally used as a natural remedy in treating diverse ailments. Motivated by the biological actions of phytoconstituents from Anisomeles sp., the current research concentrates on looking at novel lead compounds from the plant. Majority of studies about the herb is reported to possess anticancer, allergenic, anti-anaphylactic, antibacterial, anticarcinogenic, antihistaminic, anti-inflammatory, antileukemic, antiseptic and antibiotic properties. But antimycobacterial activity in this plant has not been reported so far and hence we made an attempt. Methods: QSAR studies along with the biological activity and molecular property are employed for all phytoconstituents from Anisomeles sp. with protein InhA as a target. Later high binding affinity compound has been chosen for molecular dynamics studies. Conclusion: Based on the Insilico identification of stability and binding affinity of InhA protein complex, several invitro studies can be employed further for the identification of novel lead molecules targeting tuberculosis.

Volume 11 | 04-Special Issue

Pages: 721-731