Tools and Techniques to Tap the Potential of Himalayan Bioactive Molecules

Abstract

Tools and techniques leading to drug discovery from natural compounds are of immense interest. Studies related to the identification and isolation of bioactive phytochemicals and their associated therapeutic potential are routinely adopted for the discovery and development of new drug molecules against various diseases. In this chapter, we discussed the latest tools and techniques that can be adopted to exploit the potential of bioactive phytochemicals from Medicinal Plants. In a case study, the focus is laid on the in silico screening of bioactive phytochemicals from Rhododendron arboreum petals sourced from the Himalayan origin against Mycobacterium tuberculosis (Mtb) polyketide synthase-13, a critical enzyme for the synthesis of mycolic acid of the cell wall. Inhibition of this enzyme could be a potential target to inhibit the growth of Mtb, a leading cause of tuberculosis disease. The overall workflow is adoptable to study the potential of bioactive phytochemicals leading to drug discovery and development.

Keywords: ADME, Himalayan flora, In silico, In vitro, Molecular docking, Molecular dynamics simulation, Multi-analytical platforms, Phytochemicals, Profiling.