INVESTIGATION OF MOLECULAR STRUCTURE OF LOPINAVIR: USED IN THE TREATMENT OF COVID-19 BY COMPUTATIONAL CHEMISTRY METHODS - Couverture souple

AL-JANABI, ALI JAWAD KADHIM; YÜKSEKTEPE ATAOL, Çiğdem

Couverture souple

ISBN 10 : 6208064406 ISBN 13 : 9786208064402

Editeur : LAP LAMBERT Academic Publishing, 2025

Synopsis

The compound Lopinavir, which is used as an antiviral agent in COVID-19 and AIDS diseases caused by the coronavirus and HIV-1 viruses, is among the main drugs used to treat patients with such diseases. The molecular structure of the Lopinavir compound with the chemical formula C37H48N4O5 was investigated using computational chemistry methods. Density Functional Theory, which gives very good results for organic compounds, was used in the calculations. The molecular structure of the Lopinavir compound was obtained in the ground state from both gas and solvents with different dielectric constants and dipole moments, such as ethanol, acetone, chloroform, and water. The molecular structure of the Lopinavir compound was first optimized in gas and different solvent environments using the B3LYP/6-311G(d, p) and B3LYP/6-311+G(d, p) methods. A molecular electrostatic potential map was obtained using the optimized molecular structures of the Lopinavir compound. Molecular orbital energy values of the molecular structure of the Lopinavir compound were obtained, percentage contributions of functional groups to molecular orbital energy levels were calculated.

Détails de l'édition

• Éditeur: LAP LAMBERT Academic Publishing
• Date d'édition: 2025
• Langue: anglais
• ISBN 10: 6208064406
• ISBN 13: 9786208064402
• Reliure: Broché
• Nombre de pages: 76
• Coordonnées du fabricant: non disponible
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