Molecular docking and DFT based QSAR study on Oleanolic acid derivatives as Protein-tyrosine phosphatase 1B inhibitors
نویسندگان
چکیده
منابع مشابه
QSAR Study on a Series of Protein Tyrosine Phosphatase 1B Inhibitors
As a therapeutic target, protein tyrosine phosphatase 1B (PTP1B) has received considerable attention for the treatment of diabetes mellitus. A QSAR study using substituted monocyclic and polycyclic thiophene derivatives, recently reported as potent PTP1B inhibitors, was carried out. More than 60 physicochemical descriptors were calculated which underwent rational selection before their use in d...
متن کاملMolecular docking and 3D-QSAR studies of Yersinia protein tyrosine phosphatase YopH inhibitors.
Three-dimensional quantitative structure-activity relationship (QSAR) studies were conducted on two classes of recently explored compounds with known YopH inhibitory activities. Docking studies were employed to position the inhibitors into the YopH active site to determine the probable binding conformation. Good correlations between the predicated binding free energies and the inhibitory activi...
متن کاملMolecular docking and virtual screening for novel protein tyrosine phosphatase 1B (PTP1B) inhibitors
Protein tyrosine phosphatase 1B (PTP1B) functions as major negative regulator of insulin and leptin signaling pathways. In view of this, PTP1B is an significant target for drug development against cancer, diabetes and obesity. The aim of the current study is to identify PTP1B inhibitors by means of virtual screening with docking. 523,366 molecules from ZINC database have been screened and based...
متن کاملMolecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.
High-throughput screening (HTS) of compound libraries is used to discover novel leads for drug development. When a structure is available for the target, computer-based screening using molecular docking may also be considered. The two techniques have rarely been used together on the same target. The opportunity to do so presented itself in a project to discover novel inhibitors for the enzyme p...
متن کاملIn Silico Screening Studies on Methanesulfonamide Derivatives as Dual Hsp27 and Tubulin Inhibitors Using QSAR and Molecular Docking
The expression of heat shock protein 27 (Hsp27) as a chaperone protein, is increased in response to various stress stimuli such as anticancer chemotherapy. This phenomenon can lead to survive of the cells and causes drug resistance. In this study, a series of methanesulfonamide derivatives as dual Hsp27 and tubulin inhibitors in the treatment of cancer were applied to quantitative structure–act...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of In Silico & In Vitro Pharmacology
سال: 2018
ISSN: 2469-6692
DOI: 10.21767/2469-6692.10024