An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds
Boshkayeva, ., Sayakova, G., Kiyekbayeva, L., Bekbayeva, L., Dyusenova, N., Akhmetova, G., Mamurova, A., Akhmetova, A. (2021). An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds. EKB Journal Management System, 64(9), 5143-5151. doi: 10.21608/ejchem.2021.69873.3537
Аssyl Boshkayeva; Galiya Sayakova; Lashyn Kiyekbayeva; Lyazzat Bekbayeva; Nurgul Dyusenova; Gulmira Akhmetova; Assem Mamurova; Aigul Akhmetova. "An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds". EKB Journal Management System, 64, 9, 2021, 5143-5151. doi: 10.21608/ejchem.2021.69873.3537
Boshkayeva, ., Sayakova, G., Kiyekbayeva, L., Bekbayeva, L., Dyusenova, N., Akhmetova, G., Mamurova, A., Akhmetova, A. (2021). 'An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds', EKB Journal Management System, 64(9), pp. 5143-5151. doi: 10.21608/ejchem.2021.69873.3537
Boshkayeva, ., Sayakova, G., Kiyekbayeva, L., Bekbayeva, L., Dyusenova, N., Akhmetova, G., Mamurova, A., Akhmetova, A. An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds. EKB Journal Management System, 2021; 64(9): 5143-5151. doi: 10.21608/ejchem.2021.69873.3537

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

Egyptian Journal of Chemistry
Article 46, Volume 64, Issue 9, September 2021, Page 5143-5151  XML PDF (532.34 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.69873.3537
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Authors
Аssyl Boshkayeva email 1; Galiya Sayakova2; Lashyn Kiyekbayeva3; Lyazzat Bekbayevaorcid 4; Nurgul Dyusenova5; Gulmira Akhmetova6; Assem Mamurova7; Aigul Akhmetova7
11Kazakh National Medical University, 94 Tole Bi Street, 050000 Almaty, Kazakhstan
2Department of Pharmaceutical and Toxicological Chemistry, Pharmacognosy and Botany of S. D. Asfendiyarov KazNMU Almaty, Kazakhstan
3Faculties of Pharmacy, Public Health and Nursing, Almaty, Kazakhstan
4S.D. Asfendiyarov Kazakh National Medical University, Department of Biochemistry, 88 Tole bi St., Almaty, Kazakhstan
5Department of Pharmaceutical and Toxicological Chemistry, Pharmacognosy and Botany of S.D. Asfendiyarov Kazakh National Medical University, Almaty, Kazakhstan
6Chemical Sciences Institute named after A.B. Bekturov, Almaty, Kazakhstan
7Department of Biodiversity and Bioresources, al-Farabi Kazakh National University, 71 al-Farabi Ave, 050040, Almaty, Kazakhstan
Abstract
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.
Keywords
HyperChem; Piperidine; Electron Density; Reactivity; Charge Characteristics
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