In Silico Drug-Designing Studies on Flavanoids as Anticolon Cancer Agents: Pharmacophore Mapping, Molecular Docking, and Monte Carlo Method-Based QSAR Modeling
| Autor: | K.K. Srinivasan, Lokesh Pathak, Abdelli Imane, Ismail Daoud, Lalitha Simon |
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| Rok vydání: | 2015 |
| Předmět: |
0301 basic medicine
Quantitative structure–activity relationship Molecular model In silico Monte Carlo method Quantitative Structure-Activity Relationship Health Informatics Antineoplastic Agents Ligands Molecular Docking Simulation General Biochemistry Genetics and Molecular Biology 03 medical and health sciences 0302 clinical medicine medicine Humans Tumor growth Flavonoids Chemistry Cancer medicine.disease Combinatorial chemistry Computer Science Applications 030104 developmental biology 030220 oncology & carcinogenesis Drug Design Colonic Neoplasms Pharmacophore Monte Carlo Method Algorithms |
| Zdroj: | Interdisciplinary sciences, computational life sciences. 9(3) |
| ISSN: | 1867-1462 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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