Pakistan Journal of Biological Sciences1028-88801812-5735Asian Network for Scientific Information10.3923/pjbs.2013.1836.1848Dengue
Virus (DENV) Through Molecular Docking and Molecular Dynamics]]>ParikesitA. A.Kinanty TambunanU. S.F.1220131624Dengue virus (DENV) has spread throughout the world, especially in tropical climates. Effective treatment of DENV infection is not yet available although several candidate vaccines have been developed. Treatment at this time is only to reduce symptoms and reduce the risk of death. Therefore, antiviral treatment is much needed. Envelope protein is one of the structural proteins of DENV which is known and could be a target of antiviral inhibitors and plays a special role in the fusion process. The aim of this research is to screen the commercial cyclic peptides which are used as inhibitors of envelope protein DENV through molecular docking and molecular dynamics at 310 and 312 K. Screening of commercial cyclic peptides through molecular docking ligands obtained best 10 ligands then examined the interaction between hydrogen bonding and residue contacts of the cavity envelope protein and obtained best three ligands which could enter the cavity of envelope protein overall. The three ligands were predicted through the ADME-Tox and the best ligand obtained was BNP (7-32), porcine. The results of molecular dynamics simulations at 310 and 312 K revealed that ligand can maintain interaction with the cavity of the target.]]>Adcock, S.A. and J.A. McCammon,200610615891615Bahadduri, P.M., J.E. Polli, P.W. Swaan and S. Ekins,2010In vitro approaches to predict In vivo.]]>63765103Benigni, R., C. Bossa, N. Jeliazkova, T. Netzeva and A. Worth,20082008Blondelle, S.E. and K. Lohner,20101632043211Bogdanowich-Knipp, S.J., S. Chakrabarti, T.D. Williams, R.K. Dillman and T.J. Siahaan,199953530541Chen, A.A. and R.V. Pappu,20071111188411887Dubey, K.D., A.K. Chaubey and R.P. Ojha,20112110301038Farias, K.J.S., P.R.L. Machado and B.A.L. Da Fonseca,2013In vero cells but not in c6/36 cells.]]>2013Gudmundsson, O.S., K. Nimkar, S. Gangwar, T.J. Siahaan and R.T. Borchardt,1999161623Homeyer, N. and H. Gohlke,20132013Kalyaanamoorthy, S. and Y.P.P. Chen,201116831839Kampmann, T., R. Yennamalli, P. Campbell, M.J. Stoermer, D.P. Fairlie, B. Kobe and P.R. Young,2009In silico screening of small molecule libraries using the dengue virus envelope E protein has identified compounds with antiviral activity against multiple flaviviruses.]]>84234241Karplus, M. and J.A. McCammon,200235646652Kielian, M., C. Chanel-Vos and M. Liao,20102796825Kortagere, S., D. Chekmarev, W.J. Welsh and S. Ekins,20082518361845Lee, Y.K., S.K. Tan, H.A. Wahab, R. Yusof and N.A. Rahman,2007155359Lindenbach, B.D., H.J. Thiel and C.M. Rice,20072007pp: 1101-1133pp: 1101-1133Majeux, N., M. Scarsi and A. Caflisch,200142256268Moesa, H.A., S. Wakabayashi, K. Nakai and Ashwini,2012832623273Moroy, G., V.Y. Martiny, P. Vayer, B.O. Villoutreix and M.A. Miteva,2012174455 Noble, C.G., Y.L. Chen, H. Dong, F. Gu and S.P. Lim et al.,201085450462Nurbaiti, S., H. Nagao, H. Saito, R. Hertadi, M.A. Martoprawiro and Akhmaloka,20109104110Ortigoza, M.B., O. Dibben, J. Maamary, L. Martinez-Gil and V.H. Leyva-Grado et al.,20122012Poh, M.K., A. Yipa, S. Zhanga, J.P. Priestlee and N. Ling Ma et al.,200984260266Sampath, A. and R. Padmanabhan,200981615Samsa, M.M., J.A. Mondotte, N.G. Iglesias, I. Assuncao-Miranda and G. Barbosa-Lima et al.,20092009Sharma, R.D., A.M. Lynn, P.K. Sharma, Rajnee and S. Jawaid,20093430434Shu, M., Z. Lin, Y. Zhang, Y. Wu, H. Mei and Y. Jiang,201117587592Tambunan, U.S.F., N. Apriyanti, A.A. Parikesit, W. Chua and K. Wuryani,2011101228112290Tambunan, U.S.F., Fadilah and A.A. Parikesit,201010151156Tambunan, U.S.F., R. Harganingtyas and A.A. Parikesit,2012In silico modification of (1R, 2R, 3R, 5S)-(-)- isopinocampheylamine as inhibitors of m2 proton channel in Influenza A virus subtype H1N1, using the molecular docking approach.]]>52546Tambunan, U.S.F., R.S. Noors, A.A. Parikesit, Elyana and W. Ronggo,2011114862Tambunan, U.S.F., A.A. Parikesit, Hendra, R.I. Taufik and F. Amelia,20099616Tambunan, U.S.F. and S. Alamudi,20105250254Teissier, E., F. Penin and E.I. Pecheur,201116221250Tomlinson, S.M., R.D. Malmstrom and S.J. Watowich,20099327343Vilar, S., G. Cozza and S. Moro,2008815551572Wang, Q.Y., S.J. Patel, E. Vangrevelinghe, H.Y. Xu and R. Rao et al.,20095318231831Yennamalli, R., N. Subbarao, T. Kampmann, R.P. McGeary, P.R. Young and B. Kobe,200923333341