Research ArticleOpen Access

In Silico Docking Studies of Alkannin and Shikonin with Heat Shock Protein-90 (Hsp90)

Volume 5 - Issue 1

Noboru Motohashi¹, Jyothirmayi Vadapalli², Vanam Anuradha³ and Rao Gollapudi⁴*

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- ¹Meiji Pharmaceutical University, Tokyo, Japan
- ²Acharya Nagarjuna University, Nagarjunanagar, AP, India
- ³Sri Venkateswara University, Tirupathi, AP, India
- ⁴University of Kansas, Lawrence, KS 66045, USA
*Corresponding author: Rao Gollapudi, University of Kansas, Lawrence, KS 66045, USA

Received: May 20, 2018; Published: May 31, 2018

DOI: 10.26717/BJSTR.2018.05.001149

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Abstract

Heat shock protein 90 (Hsp90) is a molecular chaperone, indispensable for the stability and function of several conditionally activated or expressed signaling proteins. Hsp90 inhibitors can cause the inactivation, destabilization and eventual degradation of HSP90 client proteins by interacting predomently with a singular molecular target. Hsp90 inhibitors are unique in such a way that even though they are directed towards a specific molecular target, they simultaneously attenuate multiple signaling pathways that frequently interact to promote cancer cell survival. HSP 90 inhibitors displayed promising antitumor activity in preclinical model systems. The herbs containing alkannin (3) and shikonin (4) are used in the treatment of measles, smallpox, sores, ulcers and wounds and skin eruptions in traditional Chinese medicine (TCM). Furthermore, the present molecular docking studies of alkannin (3) and shikonin (4) suggest that alkannin (3) and shikonin (4) may inhibit cancer progressin by binding to the active site of Hsp90 comparable to Hsp90 inhibitor drug, geldanamycin (2). A detailed in vitro and in vivo studies on alkannin (3) and shikonin (4) need to be pursued to substantiate the reported the docking study observations.

Keywords: Heat Shock Protein 90 (Hsp90); Adenosine Triphosphate (ATP); Alkannin; Shikonin; Geldanamycin; Lipinski’s Rule of Five; Docking Studies; Lipinsky’s Rule of Five

Abbreviations: Ala: Alanine; Asn: Asparagine; Asp: Aspartic Acid; Glu: Glutamate; Gly: Glycine; Ile: Isoleucine; Leu: Leucine; Lys: Lysine; Met: Methionine; Ser: Serine; Thr: Threonine; Tyr: Tyrosine; Val: Valine; ATP: Adenosine triphosphate DNA: Deoxy ribose Nucelic Acid; TCM: Traditional Chinese Medicine