title: Design and evaluation of new chemotherapeutics of aloe-emodin (AE) against the deadly cancer disease: an in silico study.
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.
authors.affiliation: DBT-Bioinforamtics Infrastructure Facility (BIF), Department of Biochemistry, Sri Krishnadevaraya University, Anantapur, 515003 AP India.
authors.forename: Chaitanya
authors.initials: C
authors.lastname: Mulakayala
authors.affiliation: Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, India.
authors.forename: Babajan
authors.initials: B
authors.lastname: Banaganapalli
authors.affiliation: Dr. Reddy's Institute of Life Sciences, University of Hyderabad, campus Gachibowli, Hyderabad, India.
authors.forename: Naveen
authors.initials: N
authors.lastname: Mulakayala
authors.affiliation: DBT-Bioinforamtics Infrastructure Facility (BIF), Department of Biochemistry, Sri Krishnadevaraya University, Anantapur, 515003 AP India.
authors.forename: Madhusudana
authors.initials: M
authors.lastname: Pulaganti
authors.affiliation: Department of Biotechnology, Sri Krishnadevaraya University, Anantapur, AP India 515001.
authors.forename: Anuradha
authors.initials: A
authors.lastname: C M
authors.affiliation: DBT-Bioinforamtics Infrastructure Facility (BIF), Department of Biochemistry, Sri Krishnadevaraya University, Anantapur, 515003 AP India.
authors.forename: Suresh Kumar
authors.initials: SK
authors.lastname: Chitta
keywords: Aloe-emodin; Apoptosis; Bax; Docking; Gromacs