In silico drug designing for Jaundice

• Published in: Research Journal of Science and Technology Vol. 9; no. 1; p. 155
• Main Authors: Rani, Varsha, Lal, Nand
• Format: Journal Article
• Language: English
• Published: Raipur A&V Publications 2017
• Subjects: Amino acid sequence; Bilirubin; Binding energy; Body fluids; Clinical trials; Computational fluid dynamics; Computer applications; Computer programs; Erythrocytes; Heme; Hemoglobin; Identification; Jaundice; Ligands; Liver; Mathematical models; Medical research; MRP2 protein; Newborn babies; Pathology; Proteins; Skin; Software; Software development; Thermodynamics; Three dimensional models; Yellowing
• ISSN: 0975-4393; 2349-2988
• DOI: 10.5958/2349-2988.2017.00025.0

Jaundice is a yellowing tinge to the skin, sclerae of eyes and body fluids. Jaundice is caused by increased level of bilirubin in the blood, a yellowish pigment, produced from the breakdown of heme, mostly from hemoglobin and red blood cells (RBCs). Protein responsible for causing jaundice is MRP2 (multiple resistance protein2). MRP2 is responsible for increasing the amount of bilirubin in blood. MRP2 amino acid sequence was retrieved from NCBI and 3D structure was modelled using Modeller software. 3D structure of MRP2 was further validated by Ramachandran plot. A drug named, 8-amido-dodec-4-ene was designed by in silico approach for Jaundice. MRP2 protein binds with drug 8-amido-dodec-4-ene effectively showing, Gibbs Binding Energy of -9.59KJ/mol. 8-amido-dodec-4-ene drug showed 0.09 drug likeness score and was found to be nonmutagenic, nonirritant, nontumerogenic and nonreproductive which means that this lead (8-amido-dodec-4-ene) molecule can be a better drug for jaundice after clinical trials. In silico studies are based upon the online tools and softwares which are designed by using different numerical and computational algorithms using Mathematics, so Mathematics plays a very important role in software development.