Penambatan Molekul Senyawa Turunan Beta Asaron Sebagai Antimalaria
Molecular Docking of Derivated Compounds of Asaron Beta as an Antimalaria
AbstractBeta Asarone derivatives are known for their potential as antimalarial. In the current study, the quantitave structure-activity relationship (QSAR) and molecular docking on 31 asarone derivatives was performed to search for novel more potent asarone derivatives as antimalaria. The obtained QSAR model was log IC 50 = 2.57917 + 0.019377 (AM1_HF) + 5.82755 (glob) + 0.61384 (log s) + (-1.63312 (mr)) + 0.05564 (vol). Designing new compound of asarone derivatives was performed using the validated QSAR model and the result showed that two compounds, A5 and A18, had better activities than the parent compound (ASN27). Molecular docking study showed that the two compounds were able to interact with crucial amino acid residues in the allosteric site of protein receptor (PDB code: 1CET) through hydrogen bonds and van der Waals interactions. The current study indicated that the two compounds had affinity significantly different to native ligand and might be useful to be advanced in the drug discovery process.
 Harijanto P.N., Nugroho A., Gunawan A.C., 2009, Malaria dari Molekuler ke Klinis, Edisi 2, Penerbit Buku Kedokteran (EGC)3. Z. Nowakowska, Eur. J. Med. Chem. 42 (2007) 125e137.
 Z. Nowakowska, Eur. J. Med. Chem. 42 (2007) 125e137.
 M. Liu, P. Wilairat, S.L. Croft, A.L.C. Tan, M.L. Go, Bioorg. Med. Chem. 11 (2003) 2729e2738.
 M. Liu, P. Wilairat, M.L. Go, J. Med. Chem. 44 (2001) 4443e4452.
 R. Li, X. Chen, B. Gong, J.N. Dominguez, E. Davidson, G. Kurzban, R.E. Miller, E.O. Nuzum, P.J. Rosenthal, J.H. McKerrow, J. Med. Chem. 38 (1995) 5031e5037.
 Kumar R, Mohanakrishnan D, Sharma A, Kaushik NK, Kalia K, Sinha AK, Sahal D. Reinvestigation of structure?activity relationship of methoxylated chalcones as antimalarials: Synthesis and evaluation of 2, 4, 5-trimethoxy substituted patterns as lead candidates derived from abundantly available natural ?-asarone. European journal of medicinal chemistry. 2010 Nov 1;45(11):5292-301.
 Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ. 2009. Gaussian 09, Revision B.01. Wallingford CT (USA): Gaussian Inc.
 Dearden JC, Cronin MTD, Kaiser KLE. 2009. How not to develop a quantitative structure?activity or structure?property relationship (QSAR/QSPR). SAR QSAR in Environmental Research. 20: 241?266.
 Golbraikh A, Tropsha A. 2002. Beware of q2! Journal of Molecular Graphics and Modeling. 20(4): 269?276
 Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ. 1998. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. Journal of Molecular Modeling. 19: 1639?1662.
 Golbraikh A, Shen M, Xiao Z, Xiao YD, Lee KH, Tropsha, A. 2003. Rational selection of training and test sets for the development of validated QSAR models. Journal of Computer Aided Moelcular Design. 17: 241?253.
 Ruslin, Nirwana, Arba M, Mukhsar, Tjahjono DH. 2017. QSAR, Molecular docking and dynamics studies of pyrrolo[2,3-b]pyridine derivatives as bruton?s tyrosine kinase inhibitors. Journal of Applied Pharmaceutical Science. 7(12): 001-007.
 Arba M, Ruslin, Ihsan S, Wahyudi ST, Tjahjono DH. 2017. Molecular modeling of cationic porphyrin-anthraquinone hybrids as DNA topoisomerase II? inhibitors. Computational Biology and Chemistry. 71: 129?135. DOI: 10.1016/j.compbiolchem.2017.10.002.
 Richon AB. 1994. An Introduction to Molecular Modeling 1: 83.
 Prakash N, Patel S, Faldu NJ, Ranjan R, Sudheer DV. 2010. Molecular docking studies of antimalarial drugs for malaria. J Comput Sci Syst Biol. 3(3):70-3.
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