Abstract

VIRTUAL SCREENING, DRUG LIKENESS, BIOAVAILABILITY AND DOCKING STUDIES OF SMALL MOLECULES OF HETEROCYCLIC SULFONAMIDE

Nabaweya Abd El Salam Sharaf El Din*

ABSTRACT

Some of sulfonamides participated with quinoxaline or phthalazine were selected for the computation of drug likeness and bioavilability using Molispiration software. All the compounds obey Lipinski‟s rule and its extension and showed drug likeness (MiLog P value < 5, TPSA < 140 Ǻ2, n violation = 0, molecular mass < 500. N rotb < 5, n HBD < 5 and n HBA < 8). Resulting in, the tested compounds showed good permeability across cell membrane and can easily bind to receptor. Similarly, all compounds were taken for calculation of bioactivity score towards G protein–coupled receptors (GPCR) ligands, ion channel modulator, kinase inhibitors, nuclear receptor inhibitors and other enzyme targets based on Molinspiration software. The compounds could be found to exhibit moderately bioactivities. They were further docked into the active domain of protein: cyclooxygenase enzymes COX-1; phosphodiesterase (PDE); the peroxisome proliferator-activated receptor (PPAR); carbonic anhydrase; dihydro-folate reductase; hydrolase; polymerase ; microsomal P450 enzymes; protease; pyrovate kinase (PK) and N-methyl-D-aspartate receptor (NMDA) using the docking program Molego virtual docker. The docking scores of all compounds were expressed in negative energy terms and exhibited a good docking score in comparison with standard. The results were compared to standard sulfadiazine and furosemide.

Keywords: drug likeness, bioavailability, docking studies, heterocycles sulfonamide.