Unexpected products using Biginelli reaction: Synthesis, antimicrobial potency, docking simulation, and DFT investigations of some new amidopyridines

Novel pyrazole and imidazolone compounds: synthesis, X-ray crystal structure with theoretical investigation of new pyrazole and imidazolone compounds anticipated insecticide’s activities against targeting Plodia interpunctella and nilaparvata lugens

“…Furthermore, the HOMO of compound 17 displays electron clouds that are distributed across the entirety of the molecule with the exception of the alkyl group, while the LUMO distributes charges throughout the molecule except for the alkyl and methylbenzyl groups. 37 …”

“…Furthermore, the HOMO of compound 17 displays electron clouds that are distributed across the entirety of the molecule with the exception of the alkyl group, while the LUMO distributes charges throughout the molecule except for the alkyl and methylbenzyl groups. 37 Furthermore, using the B3LYP/6-31G(d,p) basis sets, Mulliken atomic charges and electronic populations were calculated. Electron attraction from atoms with a greater electronegative causes the delocalization of negative charges in atoms with lower electronegative values.…”

Designing a green poly(β-amino ester) for the delivery of nicotinamide drugs with biological activities and conducting a DFT investigation

“…The electron distribution was found to be homogeneous, with the LUMO primarily located in the piperazine ring and the HOMO in the C]O of butanediol, contributing to enhanced stability. Additionally, the low dipole moment of PbAE (1.5333 Debye) suggests that the bonds within the polymer are nonpolar, indicating similar electronegativity across the structure., 36,[62][63][64] which showed (2.88 eV) (66.55 kcal mol −1 ). In addition, (h) absolute hardness showed a high value with (3.066 eV) (70.7036 kcalmol −1 ) and it was good to show that the core of the PbAE is strong enough to load onto its surface.…”

“…63,66,67 Additionally we make optimization of the PbAE, PbAE loaded with TEINH, APTAT, and MOAPM through hydrogen bond interaction and showed different band energy gap with DE = 3.31274 eV, DE = 1.278945 eV and DE = 2.933682 eV with more stability with TEINH and MOAPM, while it showed high reactivity with APTAT due two hydrogen bond interaction between NH 2 and SH with the C]O of amino ester as displayed in Figure .10. 61,62,68 Moreover, the binding and interaction energies of van der Waals force interactions between the poly(b-amino ester) and TEINH, APTAT, and MOAPM, and these investigation make individually for each compound and as showed in Tables 4 and 5 the difference of energy between optimized polymer and total energy of both compounds showed the least energy of poly(bamino ester) with MOAPM than other compounds and it is conrmed our investigation and its due to the presence of oxadiazole ring, nicotinic, and SH which increase the van der Waals force, additionally the TEINH with amino ester showed least energy with −280035.83 kcal mol −1 and it is related on interaction of amino ester with the CH 3 and NH]NH and make the difference between their energy to low value and give it stability. Finally, the APTAT showed the least energy with −191409.26 kcal mol −1 to showed interaction with NH of triazole, NH 2 and SH, and the high value of van der Waals force interactions is due to presence of lone pair of electrons from NH, SH, and O which increase this force.…”