Molecular Docking, Regio, Chemo and Stereoselectivity Study of the [3 + 2] Cycloaddition Reaction Between Pyridazi-3-one and Nitrilimine

Asserne, Fatima; Ouahdi, Zineb; Hakmaoui, Yassine; Eşme, ASLI; Abouricha, Said; Abdellaoui, Habib; Syed, Asad; Zeroual, Abdellah

doi:10.1007/s42250-023-00735-y

Molecular Docking, Regio, Chemo and Stereoselectivity Study of the [3 + 2] Cycloaddition Reaction Between Pyridazi-3-one and Nitrilimine

Atıf İçin Kopyala

Asserne F., Ouahdi Z., Hakmaoui Y., Eşme A., Abouricha S., Abdellaoui H. E. A., ...Daha Fazla

CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY, cilt.7, ss.53-62, 2024 (ESCI)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 7
Basım Tarihi: 2024
Doi Numarası: 10.1007/s42250-023-00735-y
Dergi Adı: CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY
Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI)
Sayfa Sayıları: ss.53-62
Kocaeli Üniversitesi Adresli: Evet

Özet

The MEDT is applied to the [3 + 2] cycloaddition processes between 6-methyl-4,5-dihydro 2 H-pyridazi-3-one (1) with 2-ethoxy-2-oxo-1-(p-tolyldiazen-1-ium-1-ylidene)ethan-1-ide (2). Calculations are made for reaction, activation energies, and reactivity indices. The results of the experiment are perfectly consistent with Par function, ELF analysis and activation energies, which unequivocally show that this cyclization is regio-, chemo and stereospecific. In addition a docking study has been carried out of the possible cycloadducts, our result indicate that product P3 has the highest affinity, which shows that this is a product that can be used as a drug against Covid-19 disease.