Implication of biotransformation of berberine and its derivatives on FtsZ protein: an in silico study Online publication date: Tue, 07-Mar-2017
by D. Naveen Chandra; C. Sharanya Suresh; G. Arun Kumar; P.M. Sandeep; A. Sabu; M. Haridas
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 10, No. 1, 2017
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.
Online publication date: Tue, 07-Mar-2017
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