An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds

Document Type : Original Article


1 1Kazakh National Medical University, 94 Tole Bi Street, 050000 Almaty, Kazakhstan

2 Department of Pharmaceutical and Toxicological Chemistry, Pharmacognosy and Botany of S. D. Asfendiyarov KazNMU Almaty, Kazakhstan

3 Faculties of Pharmacy, Public Health and Nursing, Almaty, Kazakhstan

4 S.D. Asfendiyarov Kazakh National Medical University, Department of Biochemistry, 88 Tole bi St., Almaty, Kazakhstan

5 Department of Pharmaceutical and Toxicological Chemistry, Pharmacognosy and Botany of S.D. Asfendiyarov Kazakh National Medical University, Almaty, Kazakhstan

6 Chemical Sciences Institute named after A.B. Bekturov, Almaty, Kazakhstan

7 Department of Biodiversity and Bioresources, al-Farabi Kazakh National University, 71 al-Farabi Ave, 050040, Almaty, Kazakhstan


The main research direction uses computational computer programs that establish the structural features of new modified piperidine compounds. The analysis of molecular models of piperidine derivatives using the semiempirical PM3 method of the HyperChem program (version 8.0.8) shows the practicality of synthesizing seven drugs and thermodynamic stability for the structures. All compounds have one nucleophilic reaction (oxygen in benzoyl radical) based on the calculations of the piperidine charges and their derivatives. The chemical stability of piperidine derivatives directly depends on the highest occupied molecular orbital (HOMO) energy gap and the lowest unoccupied molecular orbital (LUMO). All investigated model structures 4, 6, 7, 10 are nucleophiles. Compounds 2, 3, and 15 acts as electrophiles, attributed to the absence of benzyloxy radical in their structure. Based on the calculations of dipole moments, all the considered compounds have high polarity and will be readily soluble in almost all polar solvents: water and alcohol. This confirms the possibility of obtaining various dosage forms based on the investigated compounds on an industrial scale.


Main Subjects