Title: Implication of biotransformation of berberine and its derivatives on FtsZ protein: an in silico study

Authors: D. Naveen Chandra; C. Sharanya Suresh; G. Arun Kumar; P.M. Sandeep; A. Sabu; M. Haridas

Addresses: School of Life Sciences, Department of Biotechnology and Microbiology, Kannur University, Thalasserry Campus, Palayad, Kerala 670661, India ' Inter University Centre for Bioscience, Kannur University, Thalasserry Campus, Palayad, Kerala 670661, India ' School of Life Sciences, Department of Biotechnology and Microbiology, Kannur University, Thalasserry Campus, Palayad, Kerala 670661, India ' School of Life Sciences, Department of Biotechnology and Microbiology, Kannur University, Thalasserry Campus, Palayad, Kerala 670661, India ' School of Life Sciences, Department of Biotechnology and Microbiology, Kannur University, Thalasserry Campus, Palayad, Kerala 670661, India ' Inter University Centre for Bioscience, Kannur University, Thalasserry Campus, Palayad, Kerala 670661, India

Abstract: The present investigation involved the in silico molecular docking and molecular dynamics simulation studies of berberine and its various biotransformed and synthetic derivatives with FtsZ protein. Molecular dynamic simulations conducted indicated better stability of the complexes of FtsZ and most of the berberine derivatives compared with berberine. The results indicated that most of the derivatives of berberine containing hydroxyl groups exhibited higher inhibitory potential for the enzyme FtsZ, as reflected in the formation of hydrogen bonds with suitably located amino acids in the protein. However, the synthetic derivatives showed higher binding strength to the enzyme. As this enzyme is involved in cell division, inhibitors of this enzyme are potent antimicrobial agents. It may be concluded that metabolic hydroxyl derivatives of berberine are more potent antimicrobials than berberine. Significance of biotransformation is implicated in berberine containing herbal, fermented drugs.

Keywords: berberine biotransformation; FtsZ protein; hydroxyl groups; in silico molecular docking; molecular dynamics; simulation; inhibitors; hydrogen bonds; amino acids; binding strength; cell division; antimicrobial agents; berberine derivatives; antimicrobials.

DOI: 10.1504/IJCBDD.2017.082797

International Journal of Computational Biology and Drug Design, 2017 Vol.10 No.1, pp.1 - 11

Available online: 07 Mar 2017 *

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