Saturday , 5 December 2020

Molecular Properties and Bio-Activity Score of Alkaloids in Erythna Varigata Leaves to find Lead Compound

Dr (Mrs). G.Valli*2 and A. Jayalakshmi1
1Department of Chemistry, S.F.R. College, Sivakasi, Tamilnadu, India
2Associate Professor & Head, Department of chemistry, S.F.R. College, Sivakasi, Tamilnadu, India

Molecular properties and bio-activity score of alkaloids present in erythrina varigata leaves were calculated using molinspiration software. Mi Log P values of these compounds were found to be below 5 that means these alkaloids showed good permeability across cell membrane. TPSA in the range of 38.777 to 72.711 (well below 160 Ǻ2) and molecular mass <500. Number of violations =0 and rotb < 7 .Number of hydrogen bond donors < 5 (The sum of OHs and NHs) and hydrogen bond acceptor <7 (The sum of Os and Ns). These observation showed that alkaloids can easily bind to receptor and were taken further for the calculation of bioactivity score. The result  of bioactivity score of GPCR ligand, ion channel modulator, nuclear receptor ligand, inhibitor  activities towards kinase, protease  and  enzymes indicated that  the alkaloids I exhibited the highest score ( 0.48) towards GPCR ligand,  II,VI and XII exhibited  ion channel modulator (0.02-0.30), kinase inhibitor (0.03-0.41) and enzyme inhibitor (0.41-0.38) activities. Alkaloids I, II and VI may be a good lead compounds as protease inhibitor, enzyme inhibitor and kinase inhibitor respectively as per the comparative scores of fifteen alkaloids chosen for our work.
Keywords: GPCR ligand, Erythrina variegata, Fabaceae, opthalmia, lead compound

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