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Design and evaluation of new chemotherapeutics of aloe-emodin (AE) against the deadly cancer disease: an in silico study

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Journal of Chemical Biology

Abstract

The Bcl-2 family proteins include pro- and antiapoptotic factors acting as critical arbiters of apoptotic cell death decisions in most circumstances. Evasion of apoptosis is one of the hallmarks of cancer, relevant to tumorigenesis as well as resistance to cytotoxic drugs, and deregulation of Bcl-2 proteins was observed in many cancers. Since Bax-mediated induction of apoptosis is a crucial mechanism in cancerous cells, we aimed at conducting in silico analysis on Bax in order to predict the possible interactions for anticancer agents. The present report depicts the binding mode of aloe-emodin and its structurally modified derivatives onto Bax. The structural information about the binding site of Bax for docked compounds obtained from this study could aid in screening and designing new anticancer agents or selective inhibitors for chemotherapy against Bax.

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Acknowledgments

Authors wishes to thank the Department of Biotechnology-Bioinformatics Facility, Government of India for providing facilities for the work (F.No. BT/BI/25/2001/2006). The authors gratefully acknowledge their gratitude to the University Grant Commission (UGC), New Delhi for the financial support. Chaitanya wishes to thank the CSIR, New Delhi for the Senior Research Fellowship. The coauthor B. Babajan (no. F.4-2/2006 (BSR)/13-843/2013 (BSR)) thank UGC Dr. D.S. Kothari Post Doctoral Program for providing financial assistance.

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Authors and Affiliations

  1. DBT-Bioinforamtics Infrastructure Facility (BIF), Department of Biochemistry, Sri Krishnadevaraya University, Anantapur, 515003, AP, India

    Chaitanya Mulakayala, Madhusudana Pulaganti & Suresh Kumar Chitta

  2. Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, India

    Babajan Banaganapalli

  3. Dr. Reddy’s Institute of Life Sciences, University of Hyderabad, campus Gachibowli, Hyderabad, India

    Naveen Mulakayala

  4. Department of Biotechnology, Sri Krishnadevaraya University, Anantapur, AP, India, 515001

    Anuradha C.M.

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  1. Chaitanya Mulakayala
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  2. Babajan Banaganapalli
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  3. Naveen Mulakayala
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  4. Madhusudana Pulaganti
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  5. Anuradha C.M.
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  6. Suresh Kumar Chitta
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Correspondence to Suresh Kumar Chitta.

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Mulakayala, C., Banaganapalli, B., Mulakayala, N. et al. Design and evaluation of new chemotherapeutics of aloe-emodin (AE) against the deadly cancer disease: an in silico study. J Chem Biol 6, 141–153 (2013). https://doi.org/10.1007/s12154-013-0097-2

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  • DOI: https://doi.org/10.1007/s12154-013-0097-2

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