Volume 8(4): 048-057 (2016) - 048 J Bioanal Biomed ISSN: 1948-593X JBABM, an open access journal Open Access Nandi et al., J Bioanal Biomed 2016, 8:4 DOI: 10.4172/1948-593X.1000152 Research Article Open Access Journal of Bioanalysis & Biomedicine J o u r n a l o f B i o a na l y s i s & B io m e d i c i n e ISSN: 1948-593X Keywords: Swine infuenza H1N1; Angelicin compounds; Structural descriptors; GA-MLR; QSAR; Molecular docking Introduction Swine infuenza is one of the viral family members of Orthomyxoviridae. It contains ribonucleic acid (RNA) as genetic component and has three serological types including A, B and C respectively of which A subtype is a very virulent and infectious which can attack to human [1]. Tis RNA virus contains hemagglutinin (HA) and neuraminidase (NA) in the cell surface glycoproteins which produces virulent efect. A number of 16 HA (H1 to H16) and 9 NA (N1 to N9) are known in viral glycoproteins. Terefore, a total number of 16 × 9=144 distinct progenies could be produced by combinatorial combination of diferent types of HA and NA. Tese progenies may be exemplifed by H1N1, H1N2…. , H2N1, H2N2…H3N2….H3N3.. and so on. Currently, H1, H2 and H3 in combination with N1 and N2 are most frequently dormant strains in human. Remaining subtypes are to be zoonotic, causing disease mainly in fowl and nonhuman primates [2- 4]. Swine infuenza is originated in swine and easily picked up by wild aquatic birds and other animal species like birds, pigs, ferret, horses, seals, whales, mink, giant anteaters, cats and dogs in which infection is largely intestinal, waterborne and asymptomatic. Ten the viral strains emit to the roaming environment of these animals via nasal secretions, saliva, cough, tears and intestinal diarrheal materials. Te reasserted strains may infect to the humans adjacent proximity of these animals and cross-infection occurs by transmitting of viral genetic mutant drif [5] between humans and these animals. Tis may produce genetic re- assortment of the viral strains which become very dangerous. Tis genetically mutated drif can be speeded around the world and killed almost 100 million people in 1918 in Spain due to H1N1 whereas H2N2 engulfed a number of 4 million people in 1957 in Asia. H3N3 caused death of about one million people in Hong Kong in 1968, and in 2007 pathogenicity of H5N1 Avian infuenza strain caused global Health threat. Currently in 2009, swine infuenza (H1N1) outbreak in Mexico and other parts of the world has led to issuances of pandemic alertness by the WHO [6,7]. According to WHO approximately 526,060 cases of pandemic H1N1/09 infection and at least 6770 deaths were reported all over the world by 15 November 2009. Tis has suddenly arisen in North America and spread rapidly in Europe, Asia and South Africa via human to human transmission within a very short span [8]. As the devastating impact of swine infuenza is enormous, a renewed drug discovery efort worldwide is essential to counteract the disease more efciently. From the literature search it was shown that there is no specifc chemotherapeutic agent against swine infuenza caused by H1N1 viable strain. Terefore researchers have been trying to develop anti swine infuenza chemotherapeutics which are able to combat against swine infuenza pandemic. A series of 1H-1,2,3-triazole-4-carboxamide compounds were synthesized by Cheng et al. [9]. Tese compounds showed potent biological activity against various strain of H3N2 and H1N1 infuenza virus as well as H5N1 (RG14) viral strain by inhibiting the nuclear polymerization. Lepri et al. synthesized a number of 2-aminothiophene-3-carboxamide derivatives and evaluated their biological activities against PA-PB1 interaction complex using Enzyme Linked Immuno Sorbent Assay (ELISA) technique. It was found that the viral polymerase consists of hetero trimetric complex consisting of PB1, PB2 and PA sub units which are essential for transcription and replication of viral m-RNA [10]. High throughput screening confrmed that the angular furocoumarins which is also called as angelicin can produce potent anti-viral activities. Further, Yeh and co-workers synthesized a number of angelicin derivatives and tested *Corresponding authors: Sisir Nandi, Division of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical Univer- sity, Kashipur-244713, India, Tel: +91 7500458478; E-mail: sisir.iicb@gmail.com Received July 04, 2016; Accepted July 19, 2016; Published July 26, 2016 Citation: Alam M, Nandi S (2016) QSAR and Structure Based Molecular Docking of Angelicin Compounds: an Attempt to Drug Design against Swine Infuenza. J Bioanal Biomed 8: 048-057. doi:10.4172/1948-593X.1000152 Copyright: © 2016 Alam M, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Abstract There has been a great challenge of research and discovery of novel medicinal leads against swine infuenza since 2009. Rational drug design utilizing pharmacoinformatics tools has been augmented now-a-days for in-silico screening of lead compounds prior to experimental synthesis, structural elucidation, biological evaluation and fnally clinical trials to make the cost effcient drug design and discovery research. There is hardly any specifc chemotherapeutics for the treatment against deadly swine infuenza viral infection. Therefore, it is an urgent need to design and develop new anti-viral lead compounds active against swine infuenza. Quantitative structure activity relationship (QSAR) has been used to develop models that correlate biological activity of angelicin compounds derived from published literature and their computed structural properties. The approach started by generation of a series of descriptors including topological, three dimensional, constitutional, functional groups and atom fragment indices respectively solely calculated from the compounds in the data set. In this study, data set consists of 53 angelicin compounds along with their inhibitory concentration 50% (IC50, μM) against H1N1 swine infuenza virus. Genetic algorithm-multiple linear regression (GA-MLR) analysis technique has been to generate a number of QSAR models. The models were validated statistically incorporating training and test set approaches. Finally, structure-based molecular docking study has been performed for interpretation of the mode of binding of the angelicin compounds toward H1N1 target. QSAR and molecular docking analysis of these congeners have not yet been reported. Therefore, this study has signifcant impact for designing of the highly active compounds in this series that are useful for the treatment of swine infuenza. In-silico structure based docking model could be helpful for design and screening of congeneric compounds having mode of binding similarity. QSAR and Structure Based Molecular Docking of Angelicin Compounds: an Attempt to Drug Design against Swine Influenza Muneer Alam and Sisir Nandi* Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical University, India