Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere of Avapritinib and its ultrasensitive detection using SERS/GERS on self-assembly formation with graphene quantum dots

Avapritinib is a complex molecule with many heterocyclic rings developed for the treatment of advanced PDGFRA D842V-mutant gastrointestinal stromal tumours. The manuscripts presents the study of the structure, ground state and excited state reactivity and stability indices in different solvent atmosphere using density functional theory in B3LYP/aug-cc-pVDZ level. Different molecular properties like reactivity surface, average local ionization energy, nudear and electronic electrostatic potential, reduced density gradient assay, and localized molecular orbital analysis are studied in detail. The various intrarnolecular electron delocalisations were studied using natural orbital formalism and intermolecular interactions analysed by evaluating the extended of non-covalent interactions. Another interesting study is the enhancement in Raman activity of the compound when it forms a self-assembly with graphene quantum dots leading to SERS/GERS, which is studied by incorporating Grimme's dispersion into the previous functional. The electronic spectrum was studied in detail using time dependent density functional theory using long range corrected CAM-B3LYP functionals. The compound showed good light harvesting efficiency also. The local information entropy study provides uncertainty of electrons in spatial distribution. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

Avapritinib is a complex molecule studied for its structure, reactivity, and stability in different solvent environments using density functional theory. Various molecular properties and interactions were analyzed, along with the enhancement of Raman activity when forming a self-assembly with graphene quantum dots. Additionally, the compound's electronic spectrum and light harvesting efficiency were investigated in detail.