title: Modelling and Characterization of Glial Fibrillary Acidic Protein.
abstract: Glial Fibrillary Acidic Protein (GFAP) is an intermediate-filament (IF) protein that maintains the astrocytes of the Central Nervous System in Human. This is differentially expressed during serological studies in inflamed condition such as Rheumatoid Arthritis (RA). Therefore, it is of interest to glean molecular insight using a model of GFAP (49.88 kDa) due to its crystallographic nonavailability. The present study has been taken into consideration to construct computational protein model using Modeller 9.11. The structural relevance of the protein was verified using Gromacs 4.5 followed by validation through PROCHECK, Verify 3D, WHAT-IF, ERRAT and PROVE for reliability. The constructed three dimensional (3D) model of GFAP protein had been scrutinized to reveal the associated functions by identifying ligand binding sites and active sites. Molecular level interaction study revealed five possible surface cavities as active sites. The model finds application in further computational analysis towards drug discovery in order to minimize the effect of inflammation.
authors.affiliation: CSIR- Institute of Genomics and Integrative Biology, Mall Road, Delhi, India ; Centre for Bioinformatics Studies, Dibrugarh University, Assam, India.
authors.forename: Hemchandra
authors.initials: H
authors.lastname: Deka
authors.affiliation: Centre for Bioinformatics Studies, Dibrugarh University, Assam, India.
authors.forename: Rajeev
authors.initials: R
authors.lastname: Sarmah
authors.affiliation: CSIR- Institute of Genomics and Integrative Biology, Mall Road, Delhi, India.
authors.forename: Ankita
authors.initials: A
authors.lastname: Sharma
authors.affiliation: CSIR- Institute of Genomics and Integrative Biology, Mall Road, Delhi, India.
authors.forename: Sagarika
authors.initials: S
authors.lastname: Biswas
keywords: Astrocytes; Gromacs 4.5; Modeller 9.11; Rheumatoid Arthritis; proteomics