title: In Silico Drug-Designing Studies on Flavanoids as Anticolon Cancer Agents: Pharmacophore Mapping, Molecular Docking, and Monte Carlo Method-Based QSAR Modeling.
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.
authors.affiliation: Department of Chemistry, Manipal Institute of Technology, Manipal University, Manipal, 576104, India.
authors.forename: Lalitha
authors.initials: L
authors.lastname: Simon
authors.affiliation: Preparatory School in Science and Technology, Tlemcen, Algeria.
authors.forename: Abdelli
authors.initials: A
authors.lastname: Imane
authors.affiliation: Department of Chemistry, Shri Madhwa Vadiraja Institute of Technology & Management, Bantakal, Udupi, 574115, India.
authors.forename: K K
authors.initials: KK
authors.lastname: Srinivasan
authors.affiliation: Department of Pharmaceutical Chemistry, Al Ameen College of Pharmacy, Hosur Road, Near Lalbagh Main Gate, Bangalore, 560027, India. mee.lokesh@gmail.com.|Institute of Research and Development, Gujarat Forensics Sciences University, Gandhinagar, Gujarat, 382009, India. mee.lokesh@gmail.com.
authors.forename: Lokesh
authors.initials: L
authors.lastname: Pathak
authors.affiliation: University Abou-Bakr Belkaid, Faculty of Science, Department of Chemistry, Laboratory of Natural Substances and Bioactive (LASNABIO), Tlemcen, Algeria.
authors.forename: I
authors.initials: I
authors.lastname: Daoud
mesh_terms: D000465:Algorithms; D000970:Antineoplastic Agents / Q000627:therapeutic use*; D003110:Colonic Neoplasms / Q000188:drug therapy*; D015195:Drug Design; D005419:Flavonoids / Q000737:chemistry / Q000627:therapeutic use*; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D009010:Monte Carlo Method; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D005419:Flavonoids; D008024:Ligands
keywords: Hydrogen graph; Inverse screening; Lead optimization; SMILES