Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib

AbstractThe B3LYP/cc-pVDZ basis set was used to optimize the best results of Pacritinib whose systematic name is (E)- 44-(2-(pyrrolidin-1-yl) ethoxy) −6,11- dioxa-3- aza-2(4,2)- pyrimidine −1,4 (1,3)-dibenzenacyclododecaphan-8-ene (MJ). The NBO analysis confirm the highest stabilization energy 55.36 kcal/mol, from bonding LP (1)–N13 to anti-bonding π*(N10 - C11). The ELF, LOL, ALIE, and RDG, analysis was done by using Multiwfn software, and confirms the localization and delocalization electrons. The thermodynamical properties and electron density were calculated with help of Gaussian-16w software. Analyses of NLO parameters, MEP, UV-vis, and HOMO-LUMO were performed using five different solvents (chloroform, water, acetonitrile, ethanol and DMSO). Docking study was done, against 5C5S protein and we identify the protein-ligand interaction, the best binding score is −6.64 kcal/mol.Keywords: DFTsolvent effectdockingtopological analysisNBO AcknowledgmentsThe authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through the large group Research Project under grant number (RGP2/413/44).Disclosure statementNo potential conflict of interest was reported by the author(s).