Computer Aided Predicting the Biological Activity Spectra and Experimental Testing of New Thiazole Derivatives

Abstract

Computer aided prediction of biological activity spectra has been carried out for 50 new thiazolyl and benzothiazolyl derivatives. Predicted activity spectra for different compounds from the set include 1±8 activities with estimated probability to be found more than 50%, which cover both possible therapeutic and adverseyside effects. Experimental data coincide with the prediction for 25 of 39 compounds tested as NSAIDs (64.1%); for 4 of 6 compounds tested as local anaesthetics (66.7%); for 1 compound tested as antioxidants (100%). The concordance that describes the overall percentage of correct predictions equals to 65.2% that is suf®cient to use this approach for optimization of biological testing. In particular, the compounds from studied data set will be further tested according to the additional predicted activities. Description of the current version of computer system PASS and feasibility for free testing is available via Internet on http://www.ibmh.msk.su/ PASS.

Identification of the most potent acetylcholinesterase inhibitors from plants for possible treatment of Alzheimer’s disease: a computational approach

“…The Pa value of greater than 0.7 represents the greater probability of exhibiting the activity of a substance in an experiment. The Pa > 70% threshold corresponds to a highly reliable prediction, while Pa > 0.5 gives quite reliable prediction and the Pa > 0.3 threshold describes that a compound is less likely to have the desired activity [70,71,109]. Most of the intended activities (13 activities) were common between bellidifolin, naringenin, and apigenin, for example, antineoplastic, antimutagenic, membrane integrity agonist, HIF1A expression inhibitor, and apoptosis agonist ( Table 8).…”

“…gov/) [70]. While carrying out PASS prediction, the P a (probability to be active) was kept greater than 70%, since the P a > 70% threshold generates highly reliable prediction [71]. In the PASS prediction study, 15 possible biological activities were predicted.…”

Computational Exploration of Phytochemicals as Potent Inhibitors of Acetylcholinesterase Enzyme in Alzheimer’s Disease

“…gives highly reliable prediction [46]. In the PASS prediction study, both the possible biological activities and the possible adverse and toxic effects of the selected ligands were predicted.…”

“…The prediction of activity spectra for substances (PASS prediction) study for all the three ligands were done to predict 10 intended biological activities and 5 intended adverse and toxic effects. To carry out the PASS prediction experiment, Pa > 0.7 was kept, since this threshold give highly reliable prediction [46]. The PASS prediction results of all the three selected ligands are listed in Table 06 and Table 07.…”

Analysis of Plant-derived Phytochemicals as Anti-cancer Agents Targeting Cyclin Dependent Kinase-2, Human Topoisomerase IIa and Vascular Endothelial Growth Factor Receptor-2

“…The numeric and categorical values of the results given by ADMETlab server were changed into qualitative values according to the /www.pharmaexpert.ru/passonline/) by using canonical SMILES from PubChem server (https://pubchem.ncbi.nlm.nih.gov/)(101). To carry out PASS prediction, Pa (probability "to be active") was kept greater than 70%, since the Pa > 70% threshold gives highly reliable prediction(102). In the PASS prediction study, both the possible biological activities and the possible adverseeffects of the selected ligands were predicted.…”