Detailed Structural Examination, Quantum Mechanical Studies of the Aromatic Compound Solarimfetol and Formation of Inclusion Compound with Cucurbituril

Pooventhiran T, Cheriet M, Bhattacharyya U, Irfan A, Puchta R, Sowrirajan S, Thomas R (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Polycyclic Aromatic Compounds Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis

DOI: 10.1080/10406638.2021.1937238

Abstract

This manuscript aims to look at the structure and the other physical and chemical properties of solriamfetol, which is used to treat excessive sleepiness, using electronic structure methods. Density functional theory optimizes the ground state geometries of the molecules, and the frontier molecular orbitals are analyzed using B3LYP functional and 6-311++G (2d,p) basis sets. They give ample information regarding the electronic properties and descriptors, which can be used to predict the same molecule's biological activity. Evaluation of aromaticity has been performed using the nuclear induced chemical shift (NICS) measurements. Electrostatic potential, average local ionization energy and the assessment of non-covalent interactions in the molecule show effects biological activity potential. The sound interaction between the drug molecule with cucurbit[8]uril strongly advocates its possibility be used as a drug delivery system.

Authors with CRIS profile

Ralph Puchta Lehrstuhl für Anorganische und Metallorganische Chemie

Involved external institutions

St. Berchmans College IN India (IN) Centre de Recherche en Biotechnologie (CRBt) Constantine DZ Algeria (DZ) King Khalid University (KKU) / جامعة الملك خالد SA Saudi Arabia (SA) King Fahd University of Petroleum and Minerals (KFUPM) SA Saudi Arabia (SA)

How to cite

APA:

Pooventhiran, T., Cheriet, M., Bhattacharyya, U., Irfan, A., Puchta, R., Sowrirajan, S., & Thomas, R. (2021). Detailed Structural Examination, Quantum Mechanical Studies of the Aromatic Compound Solarimfetol and Formation of Inclusion Compound with Cucurbituril. Polycyclic Aromatic Compounds. https://doi.org/10.1080/10406638.2021.1937238

MLA:

Pooventhiran, T., et al. "Detailed Structural Examination, Quantum Mechanical Studies of the Aromatic Compound Solarimfetol and Formation of Inclusion Compound with Cucurbituril." Polycyclic Aromatic Compounds (2021).

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