An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1

Abstract

Diabetic retinopathy is the leading cause of blindness worldwide. It is caused by the abnormal growth of the retinal blood vessels. Plasminogen activator inhibitor1 (PAI1) is the key growth factor and the inhibition of PAI1 can reduce the angiogenesis. In this study, currently available inhibitors are taken and tested for the toxicity, binding affinity, and bioactivities of the compounds by in silico approach. Five toxic free inhibitors were identified, among which N-acetyl-D-glucosamine shows the significant binding affinity and two of the molecules are having the better bioactivity properties. The molecular optimization of 2-(acetylamino)-2-deoxy-A-D-glucopyranose and alpha-L-fucose can be used for the treatment of diabetic retinopathy.

New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2

“…Protein-ligand interactions between the Cu(II), Mn(II) and Mn(III) polynuclear complexes and the target proteins 6M03 and 6Y2F, corresponding to the major protease SARS-CoV-2, were determined by Autodock Vina molecular binding [19] , [20] , [21] . These proteins were downloaded from a protein database (6M03, 6Y2F.…”

Thompson loop: opportunities for antitubercular drug design by targeting the weak spot in demethylmenaquinone methyltransferase protein

“…DMK9 and DG70 were drawn in MarvinSketch-17.21 (http://www.chemaxon.com/) and converted to a mol2 format. DMK9 and DG70 were separately assessed in Molegro Molecular Viewer (MMV) 45,46 to ensure that bond angles and hybridization state were corrected. The ligands minimized using the steepest descent method and GAFF force eld add-on in Avogadro.…”

“…Similarly, distinct high uctuations occurred between residues 1-120, which contain residues 26, 33, 36 and 40 that formed hydrogen bond, hydrophobic, and salt bridge interactions with DG70 at the active site. Moreover, the longest loop (residue [40][41][42][43][44][45][46][47][48][49][50][51][52][53][54] found within this region. The exibility greatly extended in comparison with Apo, and thus conrms the loop exibility upon DG70-binding.…”