878435-19-9Relevant articles and documents
Investigation of the electronic properties of solvents (water, benzene, methanol) using IEFPCM model, spectroscopic investigation with docking and MD simulations of a thiadiazole derivative with anti-tumor activities
Al-Wahaibi, Lamya H.,Mary, Y. Sheena,Shyma Mary,Al-Mutairi, Aamal A.,Hassan, Hanan M.,El-Emam, Ali A.,Yadav, Rohitash
, (2021/11/30)
6-(4-Chlorophenyl)-3-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazole (CLP) was synthesized and spectroscopic investigations have been made experimentally and theoretically. The electrostatic potential maps showed the reactive sites in CLP compound and its halogenated derivatives. The various chemical descriptors and NLO properties are predicted and compared for CLP with its halogenated derivatives. The stability of CLP was studied with NBO analysis. For diverse solvents (water, benzene, and methanol) and gas phase, UV–vis spectra are being used to assess the electronic transition. Binding affinities with target protein were carried out which gave the effects of bio-efficiency due to the halogen substitution. The binding affinity values were increasing from that of the parent molecule and are high for meta substitutions (with chlorine positional changes). The MD simulations and docking studies suggested inhibitory activity against CDK2 and could be considered as anticancer candidates.
