Investigation of bioactivity and molecular property of synergistic traditional medicine

Abstract

Nowadays traditional medicines are rapidly taking the place of modern medicines; thus, our aim and objective of this work is to find the molecular properties and bioactivity score of compounds present in cocktail crude which is traditionally used to treat kidney stone in Vathalagundu Village, Dindugal District, Tamilnadu , India.  Molecular properties and Bioactivity score of these 210 GCMS compound of cocktail crude were calculated using molinspiration software.  [(51-54),56,58,60,(63-65),67,69(81-89)(91-98),100,(112-114),(116-120),(131-140)(150-154),156,158,(160-180),(191-210)]  all the other compounds were found to be below 5 that indicates good permeability across cell membrane except above mentioned miLog P values. TPSA values are well below (160) and molecular mass are below 500.  Except the (3,10,5,109,143,148,184,187)compound, the other compounds having number of hydrogen bond donors (<5), hydrogen bond acceptors (<10) indicates good drug likeness property. These calculations show that selected compounds can easily bind to receptors and can be further taken for bioactive calculation. The result of bioactivity score of GPCR ligand, ion channel modulator, nuclear receptor ligand, inhibitor activities towards enzyme, protease, kinase shows that the compound 8 exhibited the highest score 0.36 towards GPCR ligand, 8,57,146 compound exhibited ion channel modulator (0.41,0.58,0.38), the compound 8,36,133 exhibited protease inhibitor (0.51,0.57,0.38) and enzyme inhibitor activities, 8,86,133 compound exhibited enzyme inhibitor (0.39,0.73,0.37).  The compound 8-(4-Piperidine Propionic acid, 1-benzoyl-3-(2-chloroethyl)-, ethyl) can be a good lead compounds as compared with 210 GCMS compounds.