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Abstract

Medicinal plants contain phytocompounds which are of medicinal value. Scientific evaluation of these compounds that may serve as potential drugs is important in validating the medicinal plants. The leaf extract of the medicinal plant, Isodon ternifolius (D. Don) Kudo was prepared by the maceration method using 80% aqueous methanol as the extraction solvent. The resulting extract was subjected to gas chromatography-mass spectrometry (GC-MS) analysis. The mass spectra of all the major phytocompounds obtained were compared with the standard mass spectra found in the NIST and Wiley libraries, and the phytocompounds were identified. All these identified phytocompounds were characterized biocomputationally with respect to their pharmacologically relevant physicochemical properties, viz. molecular weight, number of heavy atoms, number of heavy aromatic atoms, fraction Csp 3 , rotatable bond, hydrogen bond acceptor, hydrogen bond donor, molar refractivity and topological polar surface area. Further, drug-likeness, bioavailability, and ADMET properties of each of the phytocompounds were also characterised. The results obtained may be useful in further in-vitro and in-vivo experimentation that might lead to the discovery of drugs from the concerned traditional medicinal plant. INTRODUCTION:Plants having applications in the traditional health care system are important from a human health point of view 1 . They are the sources of various active phytocompounds having therapeutic properties 2 . These phytocompounds may also be the precursors for the semi-synthesis of drugs currently employed in modern therapy 3 .