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  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
Investigation of Molecular Structure of Lopinavir

Investigation of Molecular Structure of Lopinavir

Al-Janabi, Ali Jawad Kadhim
Yüksektepe Ataol, Çiğdem

Paperback

Physics

ISBN10: 6208064406
ISBN13: 9786208064402
Publisher: LAP Lambert Academic Publishing
Published: Jul 29 2025
Pages: 76
Weight: 0.25
Height: 0.18 Width: 6.00 Depth: 9.00
Language: English
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.

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