The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Abstract

Morphine is considered as the uncountable pain killer drug which is taken by both of mouth or injection. In this case, morpholinium ILs is the most applicable molecules due to liquid range so that the thermo-chemical, chemical reactivity and biological interaction of most expected morphonium formate and acetate ILs is considered under theoretical study by HyperChem 8.010 computer programming method. Some thermodynamic parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation and QSAR properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass, and reactivity properties of molecule like HOMO, LUMO, HOMO-LUMO, ionization potential and electron affinity were determined using the HyperChem 8.0.10 programme. The morphonium formate is less biological active than morphonium acetate because LogP is 1.19 and-0.66 respectively. On the other hand, the HOMO LUMO gap in all transition level almost same that indicate similar chemical reactivity. The binding energy of both molecules is-3078.01 and-3351.25 kcal/mol respectively. The vibrational spectroscopy data provides them the identification and characterization.

COMPUTATIONAL INVESTIGATION OF METHYL α-D-GLUCOPYRANOSIDE DERIVATIVES AS INHIBITOR AGAINST BACTERIA, FUNGI AND COVID-19 (SARS-2)

“…Usually, the HOMO contains the enriched electron and it can be capable of donating an electron to another. In the drug discovery, the HOMO influence a great deal for ligand because the higher value of HOMO for ligand are highly capable of transferring their electron to protein or enzyme though which the interacting bond and binding affinity are introduced between them [6,8,10,43,44]. For this reason, the LUMO is of the same importance as protein but in this study, the main concentration of HOMO, LUMO belongs to only ligand molecules.…”

Novel 2-Hydroselenonicotinonitriles and Selenopheno[2, 3-b]pyridines: Efficient Synthesis, Molecular Docking-DFT Modeling, and Antimicrobial Assessment

“…their energy gaps have been used to prove numerous chemical reactivity forms of the biological characters. Moreover, several biological activities such as antifungal (Joshi et al, 2018(Joshi et al, , 2020, anticancer (Kumar et al, 2018;Hagar et al, 2019;Khodair et al, 2020), antimicrobial (Grover et al, 2000;Malhotra et al, 2017;Kumer et al, 2019), cytotoxic (Aljuhani et al, 2018;Da Costa et al, 2018;Rachedi et al, 2019) activities and a new-drugdesign field (Lewis, 2003) could be investigated in terms of the relationship with the energy of the FMOs.…”

The effects of protecting and acyl groups on the conformation of benzyl α-L-rhamnopyranosides: An in silico study

“…From their X-ray crystal structures of compounds 2, 10-11 they found that these exist in regular 1 C4 conformation (Figure 3). In the past few decades development of quantum mechanical and spectroscopic techniques made it easier to study the structure and conformation of bioactive molecules [51][52]. Thus, in the present study quantum mechanical DFT (B3LYP) optimization was used for the conformational study of several derivatives of benzyl rhamnopyranoside 3.…”