2. Academic Validation
  3. Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets

Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets

  • J Mol Graph Model. 2014 Nov;54:1-9. doi: 10.1016/j.jmgm.2014.09.001.
Prateek Pandya 1,  Lokesh Kr Agarwal 2,  Neelima Gupta 3,  Sourav Pal 4
Affiliations

Affiliations

  • 1 Department of Chemistry, University of Rajasthan, Jaipur, India. Electronic address: prateekpandya@gmail.com.
  • 2 Department of Chemistry, University of Rajasthan, Jaipur, India. Electronic address: lokeshmittal24@gmail.com.
  • 3 Department of Chemistry, University of Rajasthan, Jaipur, India. Electronic address: guptaniilima@gmail.com.
  • 4 Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune, India. Electronic address: s.pal@ncl.res.in.
PMID: 25241127 DOI: 10.1016/j.jmgm.2014.09.001
Abstract

Vinblastine (VLB), a cytotoxic alkaloid is used extensively against various Cancer types and the crystal structure of its tubulin complex is already known. Multitarget affinity of vinblastine has been investigated and the nature of binding with biological receptors namely, duplex DNA and Human serum albumin (HSA) has been compared to the binding characteristics of its known complex with natural high affinity receptor tubulin using molecular docking and QM-MM calculations. VLB is found to interact with DNA as well as HSA protein, though, with weaker affinity as compared to tubulin. Analysis of various docked complexes revealed that the H-bonds and cation-pi bonds do not have significant contribution to the binding interactions and despite its large size, VLB remains in relaxed conformation and fits in the hydrophobic regions on the receptors.

Keywords

Drug–DNA interactions; Drug–protein binding; Human serum albumin; Molecular docking; Multitarget affinity; QM–MM calculation; Vinblastine.

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