Development of 3D-QSAR Model for Anti-hyperlipidemic agents

Registration ID: IJNRD_221548

Published ID: IJNRD2405706

DOI: Click Here to Get

Nida Mirza , Dr. M. Vijaya Bhargavi , M. Harshitha , M. Samyuktha , N. Spandana

Hypercholesterolemia, Squalene synthase inhibitor, Atropisomer, Lipid-lowering effect, 3D-QSAR, Virtual Screening, Molecular docking, In-vitro evaluation, Aromatic tetrahydro-1,4- oxazines synthesis, Lipid peroxidation, Triglycerides, Total cholesterol, LDL-cholesterol, Molecular modelling, Docking drug design, Autodock

Squalene synthase (SQS) could be used to treat hyperlipidemia. Using HypoGen, we generated 3D-QSAR pharmacophore models to identify novel chemical scaffolds of SQS inhibitors. Specs and the Traditional Chinese Medicine database (TCM) were used to select the best quantitative pharmacophore model, Hypo 1, for virtual screening. To refine the hits, the best-mapped hit compounds were subjected to Lipinski's rule of five filtering and docking studies. Finally, five compounds were chosen from the top-ranked hit compounds for in vitro SQS inhibitory assay. Three of these compounds inhibited SQS in vitro and should be tested in humans as a treatment for hyperlipidemia. We recently reported the evaluation of a new benzhydrol template, compound 1, which has a highly potent inhibitory activity for squalene synthase (SSI IC50 = 0.85 nM). It was, however, made up of a pair of easily rotatable atropisomers. To correct the isomerization, a highly potent alkoxy-aminobenzhydrol scaffold was created. Some of these compounds were found to have strong inhibitory activities against cholesterol synthesis in rat hepatic cells. Furthermore, two of the compounds in the series demonstrated specific plasma lipid-lowering effects in in vivo animal models

Published Paper   E-Certificate

Nida Mirza, Dr. M. Vijaya Bhargavi, M. Harshitha, M. Samyuktha, & N. Spandana (May-2024). Development of 3D-QSAR Model for Anti-hyperlipidemic agents. INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT, 9(5), g880-g892. https://ijnrd.org/papers/IJNRD2405706.pdf

Volume 9 Issue 5, May-2024

Pages : g880-g892

Paper Reg. ID: IJNRD_221548

Published Paper Id: IJNRD2405706

Downloads: 000121982

Research Area: Pharmacy

Country: HYDERABAD, TELANGANA, India

Published Paper PDF: https://ijnrd.org/papers/IJNRD2405706.pdf

Published Paper URL: https://ijnrd.org/viewpaperforall?paper=IJNRD2405706

Journal Name: INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT(IJNRD)

ISSN: 2456-4184 | IMPACT FACTOR: 8.76 Calculated By Google Scholar | ESTD YEAR: 2016

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