Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach

Abstract

The Cyclophosphamide (CYC) is used as an anti cancer agent. It is chemically known as (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide. The vibrational assignments survey of the CYC was implemented by employing FT-IR and FT-Raman spectroscopic investigation and the results are compared with theoretical features. The optimized geometrical parameters, IR intensity and Raman Activity of the vibrational bands of CYC were determined from the B3LYP functional with 6–311++G (d, p) level of theory. In the current work, quantum chemical calculations were adopted to contemplate the vibrational assignments of CYC and the outcomes are compared with experimental findings. Molecular Electrostatic Potential (MEP) and HOMO-LUMO energies are very effective in the examination of charge transfer and distribution of the molecular structure. The molecular orbital contributions were evaluated by using the Total Density of States (TDOS). The analysis of Natural Bond Orbital (NBO), Mulliken population and Fukui function studies were done. Intermolecular interaction of the title compound was examined through Hirshfeld surface analysis. The evaluation of drug-likeness was accomplished in accordance with Lipinski's Rule of Five and molecular descriptors were utilized to predict the ADMET profiles of the CYC molecule. The recent research studies reports that the structural and bio-activity of the CYC was affirmed by the docking analysis of CYC with protein PI3K/AKT inhibitor, it acts as anti-lung cancer agent.

Antiureolytic activity of new water-soluble thiadiazole derivatives: Spectroscopic, DFT, and molecular docking studies

“…and electrophilicity index (ω) values (3.383 eV and 2.010) for compound 1 than those for compound 2 (4.696eV and4.482) support that compound 1 has a higher biological activity than 2 [53,54].…”

“…Assessments of ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties play a significant role in confirming the biological activity of new synthesized candidate compounds [53].…”

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor

“…The HOMO-LUMO energy gap and other FMO energies of the Quercitrin were plotted and represented in Figure 4 . The FMOs fundamental descriptors are represented in Table 3 and Figure 4 , [ 34 , 35 , 36 ]. The calculated HOMO energy value is -4.198eV, the LUMO value is -0.154 eV, and the bandgap energy value is 4.044 eV, for the quercitrin compound.…”

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

“…The important rule/filter of drug-likeness is “Rule of Five” suggested by Lipinski, which characterizes the five rules of orally active compounds for physicochemical properties [ 51 ]. As per Lipinski's rule of five, that the molecule is found to be orally bioactive with the following factors, MW (Molecular Weight) ≤ 500, octanol-water partition coefficient (Mi logp) is less than or equal to 5, HBD (Hydrogen Bond Donor) is less than or equal to 5 and HBA (Hydrogen Bond Donor) is less than or equal to 10 and PSA (Polar Surface Area) ≤ 120Å [ 52 ]. These molecular properties for the title compound were calculated using Molinspiration software which is freely accessible in web server tool ( https://www .molinspiration.com ).…”