• Muhammed Ali Siham HR
• Dr. Proma Chakraborty

In this study, molecular modelling simulation and molecular viewing softwares were used to perform a structure-based virtual screening of the target protein, “5UAR: Dephosphorylated, ATP-free Cystic Fibrosis Transmembrane Conductance Regulator (CFTR)” from Zebrafish using the ligands Decane, Nonane, 1 - Nonanol, 1 - Chlorononane and 1 - Fluorononane. The affinity (kcal/mol), RMSD LB and RMSD UB values for various modes of binding of each ligand to the target protein were obtained after the completion of virtual screening on AutoDock Vina. The binding energies of different ligands which were employed in the experiment were later examined to determine which one had the highest affinity towards the target receptor.

CFTR, binding energy, molecular modelling simulation, structure-based virtual screening, affinity (kcal/mol)

"A Structure Based Virtual Screening of 5UAR: Dephosphorylated, ATP-free Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) from Zebrafish to Compare the Binding Energies of Various Ligands Such as Decane, Nonane, 1 - Nonanol, 1 - Chlorononane and 1 - Fluorononane", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.9, Issue 9, page no.e979-e1017, September 2022, Available :http://www.jetir.org/papers/JETIR2209515.pdf

"A Structure Based Virtual Screening of 5UAR: Dephosphorylated, ATP-free Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) from Zebrafish to Compare the Binding Energies of Various Ligands Such as Decane, Nonane, 1 - Nonanol, 1 - Chlorononane and 1 - Fluorononane", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.9, Issue 9, page no. ppe979-e1017, September 2022, Available at : http://www.jetir.org/papers/JETIR2209515.pdf