Methyl β-D-galactopyranoside esters as potential inhibitors for SARS-CoV-2 protease enzyme: synthesis, antimicrobial, PASS, molecular docking, molecular dynamics simulations and quantum computations

• Published in: Glycoconjugate journal Vol. 39; no. 2; pp. 261 - 290
• Main Authors: Amin, Md R., Yasmin, Farhana, Dey, Sujan, Mahmud, Shafi, Saleh, Md A., Emran, Talha B., Hasan, Imtiaj, Rajia, Sultana, Ogawa, Yukiko, Fujii, Yuki, Yamada, Masao, Ozeki, Yasuhiro, Kawsar, Sarkar M. A.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.04.2022; Springer Nature B.V
• Subjects: Acylation; Anti-Bacterial Agents - pharmacology; Anti-Infective Agents - pharmacology; Antibacterial activity; Antifungal agents; Antimicrobial agents; Antiviral Agents - chemistry; Antiviral Agents - pharmacology; Biochemistry; Biological activity; Biomedical and Life Sciences; Computer applications; COVID-19; Esters; Esters - pharmacology; Free energy; Galactose; Humans; Hydrogen bonding; Life Sciences; Minimum inhibitory concentration; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; Original; Original Article; Pathology; Peptide Hydrolases; Pharmacokinetics; Proteinase; Proteinase inhibitors; SARS-CoV-2; Severe acute respiratory syndrome coronavirus 2; Statistical analysis; Toxicity; Tribute to Professor Sen-itiroh Hakomori; Antimicrobial; Molecular dynamics; SARS-CoV-2 protease; Methyl β-D-galactopyranoside; Molecular docking; Pharmacokinetic

Carbohydrate esters are significant in medicinal chemistry because of their efficacy for the synthesis of biologically active drugs. In the present study, methyl β-D-galactopyranoside (MGP) was treated with various acyl halides to produce 6- O -acyl MGP esters by direct acylation method with an exce...