VIRTUAL SCREENING FOR CHALCONE HIT AND IN VITRO BIOLOGICAL SCREENING AS A POTENT ANTI-TUBERCULAR MOLECULE

Raghuram Krishna Research Scholar, Department of Biotechnology, GITAM Institute of Sciences, GITAM (Deemed to be University) Rushikonda, Visakhapatnam, Andhra Pradesh 530045, India, ramkrish6965@gmail.com
Sanjay Prahlad Umachigi Associate Professor (Research Main Supervisor)
Shanmukh Anand Pothana Associate Professor (Research Co-Supervisor)
Pradeep Shivakumar Research Scholar( Mysore university)

Abstract

The fundamental topic in the current exploration work is to discover an intense adversary of tubercular movement for the "chalcone hit" which quell the pharmacological activity created by reactant activity of enoyl-[acyl-transporter protein] reductase (PDB.ID: 2X23) which is a X-ray crystallographic structure, utilized in the silico screening measure, in which the subsidiary of the chalcone were elucidated utilizing PubChem information base. The best hit chalcones were dissected utilizing in vitro bioassay for their objective restricting properties as an adversary of tubercular activity. A "chalcone hit" which is a tentatively bioactive compound has been perceived as compound (E)- 3-(4-hydroxyphenyl)- 1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.

 

 

 

Keywords:

In silico screening, Molecular docking, Chalcone, anti-tubercular agent

 

 

 


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References



[1]. Ferguson, J. Proc. R. Soc. Lond. B. 1939, 127, 387.
[2]. Bell, P.H.; Roblin, R.O. J. Am. Chem. Soc.1942, 64, 2905.
[3]. Albert, A.; Goldacre, R.; Phillips, J. J. Chem. Soc.1948, 2240.
[4]. Taft, R.W. J. Am. Chem. Soc.1952, 74, 3120.
[5]. Hansch, C.; Maloney, P.P.; Fujita, T.; Muir, R.M. Nature. 1962, 194, 178.
[6]. Hansch, C.; Fujita, T. J. Am. Chem. Soc. 1964, 86, 1616.
[7]. Hansch, C. Acc. Chem. Res. 1969, 2, 232.
[8]. Free, S.M., Jr.; Wilson, J.W. J. Med. Chem.1964, 7, 395.
[9]. Fujita, T.; Ban, T. J. Med. Chem. 1971, 14, 148.
[10]. Kubinyi, H. Arzneimittelforschung. 1976, 26, 1991.
[11]. Hansch, C.; Gao, H. Chem. Rev.1997, 97, 2995.
[12]. Hurst, T.; Heritage, T. In: 213th ACS Natl. Meeting, San Francisco, CA, 1997.
[13]. Lowis, D.R. HQSAR: A New, Highly Predictive QSAR Technique. In: Tripos Technical Notes; Tripos Inc.: USA, Vol. 1,1997.
[14]. Cho, S.J.; Zheng, W.; Tropsha, A. Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches. J. Chem. Inf. Comput. Sci.1998, 38, 259.
[15]. Labute, P. Binary QSAR: a new method for the determination of quantitative structure activity relationships. Pac. Symp. Biocomput. 1999, 444.
[16]. Berk, R.A. The Formalities of Multiple Regression. In: Regression Analysis: A Constructive Critique; Berk, R.A., Ed.; SAGE Publications Ltd: London, 2003, pp. 103-110.
[17]. Berk, R.A. Some Popular Extensions of Multiple Regression. In: Regression Analysis: A Constructive Critique; Berk, R.A., Ed.; SAGE Publications Ltd: London, 2003, pp. 125-150.
[18]. Wold, S.; Johansson, E.; Cocchi, M. PLS : Partial Least Squares Projections to Latent Structures. In: 3D QSAR in Drug Design: Theory, Methods and Applications;Kubinyi, H., Ed.; ESCOM Science Publishers: Leiden, 1993, pp. 523-550.
[19]. Dunteman, G.H. Basic Concepts of Principal Components Analysis. In: Principal Components Analysis;Dunteman, G.H., Ed.; SAGE Publications Ltd: London, 1989, pp. 15-22.
[20]. Dunteman, G.H. Uses of Principal Components in Regression Analysis. In: Principal Components Analysis;Dunteman, G.H., Ed.; SAGE Publications Ltd: London, 1989, pp. 65-74.
[21]. Rogers, D.; Hopfinger, A.J. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci.1994, 34, 854.
[22]. Thanh Tung T, Thi Kim Oanh D, Thi Phuong Dung P, Thi My Hue V, Ho Park S, Woo Han B, Kim Y, Hong JT, Han SB, Nam NH. New benzothiazole/thiazole-containing hydroxamic acids as potent histone deacetylase inhibitors and antitumor agents. Medicinal Chemistry. 2013 Dec 1;9(8):1051-7.
[23]. Orlikova B, Schnekenburger M, Zloh M, Golais F, Diederich M, Tasdemir D. Natural chalcones as dual inhibitors of HDACs and NF-κB. Oncology reports. 2012 Sep 1;28(3):797-805.

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