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A Computational Drug Designing from Active Product of Herbal Plant Ochna Squarrosa to Relieve Menstrual Complexities
Aubhishek Zaman, Md. Arafat Hossain Khan
Pages - 38 - 46     |    Revised - 15-03-2012     |    Published - 16-04-2012
Volume - 6   Issue - 2    |    Publication Date - April 2012  Table of Contents
Molecular Docking, Ochna Squarrosa, Estrogen Receptor, Isoflavone
Ochna squarrosa (Golden Champak), a Bangladeshi herbal plant known locally as Sheuri, has for long been used for treating menstrual complexities. Although in root decoction of the related species variants has been reported to contain active compound Ochnaflavone- a derivative of isoflavone- this chemical’s presence in O. squarrosa was far from confirmed. Furhtermore, the molecular mechanism of action of the chemical is yet to be identified. Here, we report the presence of Ochnaflavone in the plant. Moreover, our computational study reveals a plausible target protein where the active compound binds. This study confirms the basis of the traditional herbal practice and can be useful for further developing a synthetic drug. This in return will shift the current use of Ochnaflavone as ‘observational medicine’ to ‘evidence based medicine’.
1 Google Scholar 
2 CiteSeerX 
3 refSeek 
4 Scribd 
5 SlideShare 
6 PdfSR 
Ascenzi P, Bocedi A, Marino M (August 2006). Structure-function relationship of estrogen receptor alpha and beta: impact on human health. Mol Aspects Med 27 (4): 299–402. doi:10.1016/j.mam.2006.07.001. PMID 16914190.
Bourguet W, Germain P, Gronemeyer H (October 2000). Nuclear receptor ligand-binding domains: three-dimensional structures, molecular interactions and pharmacological implications. Trends Pharmacol Sci 21 (10): 381–8. doi:10.1016/S0165-6147(00)01548-0. PMID 11050318.
Duhovny D NR, Wolfson HJ (2002): Efficient Unbound Docking of Rigid Molecules. In Gusfield et al., Ed. Proceedings of the 2'nd Workshop on Algorithms in Bioinformatics(WABI) Rome, Italy, Lecture Notes in Computer Science.
Heber, D (2008). Plant Foods and Phytochemicals in human health. In Berdanier, C.D, Dwyer, J.T., Feldman, E.B.. CRC Press. pp. 176–181
Holger Gohlke, Manfred Hendlich, Gerhard Klebe (1999) Knowledge-based scoring function to predict protein-ligand interactions Journal of Molecular Biology 295 (2): 337-356
I. L. Finar. Organic Chemistry, Volume 2: Stereochemistry and The Chemistry Natural Products, 5th edition; Longmans Green & Co.
J.B. Harborne (1965) Plant polyphenols—XIV: Characterization of flavonoid glycosides by acidic and enzymic hydrolyses Phytochemistry 4 (1):107-120
J.B. Harborne (1967) Comparative biochemistry of the flavonoids-VI: Flavonoid patterns in the bignoniaceae and the gesneriaceae, Phytochemistry 6 (12)
Kaufman PB, Duke JA, Brielmann H, Boik J, Hoyt JE (1997). A comparative survey of leguminous plants as sources of the isoflavones, genistein and daidzein: implications for human nutrition and health. J Altern Complement Med 3 (1): 7–12. doi:10.1089/acm.1997.3.7. PMID 9395689.
Kennelly EJ, Baggett S, Nuntanakorn P, Ososki AL, Mori SA, Duke J, Coleton M, Kronenberg F. (2002) Analysis of thirteen populations of black cohosh for formononetin. Phytomedicine; 2002, 9:461–467.
Li X, Huang J, Yi P, Bambara RA, Hilf R, Muyan M (2004). Single-chain estrogen receptors (ERs) reveal that the ERalpha/beta heterodimer emulates functions of the ERalpha dimer in genomic estrogen signaling pathways. Mol. Cell. Biol. 24 (17): 7681–94. doi:10.1128/MCB.24.17.7681-7694.2004. PMC 506997. PMID 15314175.
Mashiach E, Schneidman-Duhovny D, Peri A, Shavit Y, Nussinov R, Wolfson HJ. An integrated suite of fast docking algorithms. Proteins. 2010 Nov 15;78(15):3197-204.
Paul S. Cooke, David L. Buchanan, Dennis B. Lubahn and Gerald R. Cunha (1998). Mechanism of Estrogen Action: Lessons from the Estrogen Receptor-? Knockout Mouse; Biology of Reproduction September 1, 1998 vol. 59 no. 3 470-475
Renmin Liu AL, Ailing Sun, Jichun Cui, Lingyi Konga, (2004): Preparative isolation and purification of three flavonoids from the Chinesemedicinal plant Epimedium koreamum Nakai by high-speed counter-current chromatography. Journal of Chromatography A
S. F. Dyke, W. D. Ollis, M. Sainsbury (1961) Synthesis of Isoflavones. Part III.1 Caviunin, Journal of Organic Chemistry 26, 2453
Schneidman-Duhovny D, Inbar Y, Nussinov R, Wolfson HJ. PatchDock and SymmDock: servers for rigid and symmetric docking. Nucl. Acids. Res. 33: W363-367, 2005.
Schneidman-Duhovny D, Inbar Y, Polak V, Shatsky M, Halperin I, Benyamini H, Barzilai A, Dror O, Haspel N, Nussinov R, Wolfson HJ. Taking geometry to its edge: fast unbound rigid (and hinge-bent) docking. Proteins. 2003 Jul 1; 52(1): 107-12.
Vissandjee B, Barlow R, Fraser DW. Utilization of health services among rural women in Gujarat India. Public Health 1997; 111(3):135–148.
Zhang C, Vasmatzis G, Cornette JL, DeLisi C. (1997) Determination of atomic desolvation energies from the structures of crystallized proteins. J Mol Biol. 267(3):707-26
Mr. Aubhishek Zaman
University of Dhaka - Bangladesh
Mr. Md. Arafat Hossain Khan
Jagannath University - Bangladesh

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