International Research Journal of Engineering and Technology (IRJET) e-ISSN: 2395-0056 Volume: 07 Issue: 02 | Feb 2020 www.irjet.net p-ISSN: 2395-0072 © 2020, IRJET | Impact Factor value: 7.34 | ISO 9001:2008 Certified Journal | Page 519 Insilico Studies of Molecular Property and Bioactivity of Organic Crystalline Compounds using Molinspiration M. Suganya 1 , MadhukarHemamalini 2 , S. JoseKavitha 3 & Venkatachalam Rajakannan 4 1 Guest faculty, Department of Chemistry, Mother Teresa Women’s University, Kodaikanal. 2 Assistant Professor, Department of Chemistry, Mother Teresa Women’s University, Kodaikanal. 3 Assistant Professor & Head, Department of Chemistry, Mother Teresa Women’s University, Kodaikanal. 4 Assistant Professor Centre of Advanced study in Crystallography and Biophysics, University of Madras, Chennai. ---------------------------------------------------------------------***---------------------------------------------------------------------- Abstract - Some organic crystalline compounds were selected for the assessment of molecular property and bio-activity scores using molinspiration software whose crystal structures were obtained from literature. All the ten (I-X) compounds obeyed Lipinski’s rule and (II-IX) compounds showed good likeness scores. The crystalline compounds were found to be better drugs and the compounds (I,II,IV,V,VI,VII,VIII & IX) were found to be moderately active as GPCR ligand, ion channel modulator, nuclear receptor ligand, kinase inhibitor, protease inhibitor and enzyme inhibitor. Key Words: Organic Crystalline Compounds, Lipinski’s rule, MiLog P, TPSA and GPCR. 1. INTRODUCTION In recent years, the sources of drug leads in the pharmaceutical industry have changed significantly. From about 1970 on, what were considered at that time to be large empirically-based screening programs became less and less important in the drug industry as the knowledge base grew for rational drug design. Drug discovery and development is an iterative process which begins with the identification of lead compounds. In this context, the conventional approach is challenging, time consuming, expensive and requires consideration of many aspects that have negative impact on pharmaceutical industries. The use of computational technology, so-called insilico, in drug discovery and development has now surpassed the conventional approach. The insilico approach estimates potential biological activity and druggability of new leads without having to undergo the costly and tedious wet conventional experiments. Thus, the insilico approach facilitates drug discovery efficiently where the target protein, and thus biological activity, could be predicted at early stage expediting the time required for the discovery process. Sydnone and its derivatives, show various pharmacological activity and antimicrobial properties [1-3]. Particularly thiazolidine ring exhibits bactericidal, antifungal, anticonvulsant, anti-HIV, antituberculotic, non- nucleoside inhibitors of HIV-RT and anti-histaminic agents. Pyrazole and pyrazoline are reported to possess wide range of biological activities such as antiamoebic, analgesic, anti- inflammatory, anti-convulsant, antidepressant, hypotensive, cytotoxic, anticancer and antioxidant. Pyrazoles have been used extensively as ligands in the field of coordination chemistry and catalysis [4-14]. In the present study we have evaluated and discussed about the bioactivity and molecular properties of organic crystalline compounds of sydnone, pyrazole and pyrazoline derivatives. 2. Materials and Methods By applying computational methods, the various physicochemical features and pharmacokinetic descriptors were calculated for some selected organic crystalline compounds through the online tool Molinspiration Cheminformatics server[15-17]. The structures of all the organic crystalline structures given as Figure 1-10 were taken from the reported literature. Fig -1 4-({[4-Amino-5-(4-chloroanilinomethyl)-4H-1,2,4- triazol-3-yl]sulfanyl}acetyl)-3-(4-methoxyphenyl)-1,2,3- oxadiazol-3-ium-5-olate Fig -2 1-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazol- 1-yl]ethenone Fig -3 1-(4,4”-Difluoro-5’-methoxy-1,1’:3’,1”-terphenyl-4’- yl)ethenone