A Computer Aided Drug Designing Approach to Target the KRAS protein with Ligand DON to treat Lung Cancer

Abubaker B. A.

HELIX, vol.5, pp.731-734, 2015 (ESCI) identifier

  • Publication Type: Article / Article
  • Volume: 5
  • Publication Date: 2015
  • Journal Name: HELIX
  • Journal Indexes: Emerging Sources Citation Index (ESCI), MLA - Modern Language Association Database
  • Page Numbers: pp.731-734
  • Van Yüzüncü Yıl University Affiliated: Yes


Development of Drugs towards ailments was one of the oldest techniques followed since ages. Though the technique was proved to be effective one of the major drawbacks is the time involved in development of a drug using traditional Methods. The Computer Aided Drug Designing or the Rational Drug designing is one of the best solutions for the problems faced by the traditional method. The current work aims to develop a potential drug molecule to target the K RAS protein, vital in the onset of cancer. This aim is achieved by employing the CADD approach. The sequence of the K RAS was retrieved from NCBI data base and the sequence analysis was performed using various bioinformatics tools to annotate the protein. The Functional study of the protein was also performed using SMART, ProtParam, Fingerprint Scan and CDD analysis. The Structural study was performed using ExPASy's tools. The secondary confirmations in the protein were studied using SOPMA and the tertiary structure's PDB Id was obtained using Phyre. The 3D structure of the protein was obtained from RCSB Protein Data Bank. The structure was visualized using RASMOL software. The Lead chemicals were collected from PubChem Data base. The screening of the chemicals was performed for various parameters like Drug Likeliness and Ambiguity. The final list of chemicals was processed for docking with the K RAS receptor using HEX 8.00 Software. Based on the docking result, the best drug selected for the KRAS receptor was DON with the CID 5359375.