A computational perspective of molecular interactions through virtual screening, pharmacokinetic and dynamic prediction on ribosome toxin A chain and inhibitors of Ricinus communis
R. Barani Kumar1★, M. Xavier Suresh1★ Corresponding author
- 1Department of Bioinformatics, Sathyabama University, Chennai, Tamil Nadu, India
CORRESPONDENCE
R. Barani Kumar
*Address for correspondence: R. Barani Kumar, Department of Bioinformatics, Sathyabama University, Rajiv Gandhi Road, Jeppiaar Nagar, Chennai 600 119, Tamil Nadu, India.
Revised: 04-09-2011.
Volume 4, Issue 1 · pp. 2–10 · PUBLISHED October-December 2012 · DOI: 10.4103/0974-8490.91027
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ABSTRACT
Background Ricin is considered to be one of the most deadly toxins and gained its favor as a bioweapon that has a serious social and biological impact, due to its widespread nature and abundant availability. The hazardous effects of this toxin in human being are seen in almost all parts of the organ system. The severe consequences of the toxin necessitate the need for developing potential inhibitors that can effectively block its interaction with the host system. Materials and Methods In order to identify potential inhibitors that can effectively block ricin, we employed various computational approaches. In this work, we computationally screened and analyzed 66 analogs and further tested their ADME/T profiles. From the kinetic and toxicity studies we selected six analogs that possessed appropriate pharmacokinetic and dynamic property. We have also performed a computational docking of these analogs with the target. Results On the basis of the dock scores and hydrogen bond interactions we have identified analog 64 to be the best interacting molecule. Molecule 64 seems to have stable interaction with the residues Tyr80, Arg180, and Val81. The pharmacophore feature that describes the key functional features of a molecule was also studied and presented. Conclusion The pharmacophore features of the drugs provided suggests the key functional groups that can aid in the design and synthesis of more potential inhibitors.
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Kumar, R. B., & Suresh, M. X. (2012). A computational perspective of molecular interactions through virtual screening, pharmacokinetic and dynamic prediction on ribosome toxin A chain and inhibitors of Ricinus communis. Pharmacognosy Research, 4(1), 2–10. https://doi.org/10.4103/0974-8490.91027