In Silico Drug-Designing Studies on Flavanoids as Anticolon Cancer Agents: Pharmacophore Mapping, Molecular Docking, and Monte Carlo Method-Based QSAR Modeling

Lalitha Simon, Abdelli Imane, K. K. Srinivasan, Lokesh Pathak, I. Daoud

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

In silico molecular modeling studies were carried out on some newly synthesized flavanoid analogues. Search for potential targets for these compounds was performed using pharmacophore-mapping algorithm employing inverse screening of some representative compounds to a large set of pharmacophore models constructed from human target proteins. Further, molecular docking studies were carried out to assess binding affinity of these compounds to proteins mediating tumor growth. In vitro anticancer studies were carried out on colon cancer cell lines (HCT116) to assess validity of this approach for target identification of the new compounds. Further important structural features of compounds for anticolon cancer activity were assessed using Monte Carlo-based SMILES and hydrogen graph-Based QSAR studies. In conclusion this study have depicted successful and stepwise application of pharmacophore mapping, molecular docking, and QSAR studies in target identification and lead optimization of flavonoids.

Original languageEnglish
Pages (from-to)445-458
Number of pages14
JournalInterdisciplinary Sciences: Computational Life Sciences
Volume9
Issue number3
DOIs
Publication statusPublished - 01-09-2017

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Monte Carlo Method
Quantitative Structure-Activity Relationship
Computer Simulation
Monte Carlo methods
Proteins
Flavonoids
Molecular modeling
Computer simulation
Pharmaceutical Preparations
Colonic Neoplasms
Tumors
Hydrogen
Neoplasms
Screening
Cells
Cell Line
Growth
In Vitro Techniques

All Science Journal Classification (ASJC) codes

  • Biochemistry, Genetics and Molecular Biology(all)
  • Computer Science Applications
  • Health Informatics

Cite this

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In Silico Drug-Designing Studies on Flavanoids as Anticolon Cancer Agents : Pharmacophore Mapping, Molecular Docking, and Monte Carlo Method-Based QSAR Modeling. / Simon, Lalitha; Imane, Abdelli; Srinivasan, K. K.; Pathak, Lokesh; Daoud, I.

In: Interdisciplinary Sciences: Computational Life Sciences, Vol. 9, No. 3, 01.09.2017, p. 445-458.

Research output: Contribution to journalArticle

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