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RISS 인기검색어
- 검색키워드
- 저자 : Dharmendra K. Yadav (검색결과 2 건)
- 무료
- 기관 내 무료
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Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer
Yadav, Dharmendra K,Kumar, Surendra,Saloni,Singh, Harpreet,Kim, Mi-hyun,Sharma, Praveen,Misra, Sanjeev,Khan, Feroz Dove Medical Press 2017 Drug design, development and therapy Vol.11 No.-
<P>Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of <I>Withania somnifera</I> (Indian ginseng), one of the most important medicinal plants of Indian traditional practice of medicine. Withanolides are steroidal lactones (highly oxygenated C-28 phytochemicals) and have been reported to exhibit immunomodulatory, anticancer and other activities. In the present study, a quantitative structure activity relationship (QSAR) model was developed by a forward stepwise multiple linear regression method to predict the activity of withanolide analogs against human breast cancer. The most effective QSAR model for anticancer activity against the SK-Br-3 cell showed the best correlation with activity (<I>r</I><SUP>2</SUP>=0.93 and rCV<SUP>2</SUP> =0.90). Similarly, cross-validation regression coefficient (rCV<SUP>2</SUP>=0.85) of the best QSAR model against the MCF7/BUS cells showed a high correlation (<I>r</I><SUP>2</SUP>=0.91). In particular, compounds CID_73621, CID_435144, CID_301751 and CID_3372729 have a marked antiproliferative activity against the MCF7/BUS cells, while 2,3-dihydrowithaferin A-3-beta-<I>O</I>-sulfate, withanolide 5, withanolide A, withaferin A, CID_10413139, CID_11294368, CID_53477765, CID_135887, CID_301751 and CID_3372729 have a high activity against the Sk-Br-3 cells compared to standard drugs 5-fluorouracil (5-FU) and camptothecin. Molecular docking was performed to study the binding conformations and different bonding behaviors, in order to reveal the plausible mechanism of action behind higher accumulation of active withanolide analogs with β-tubulin. The results of the present study may help in the designing of lead compound with improved activity.</P>
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Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking
Dharmendra K. Yadav,Saloni,Praveen Sharma,Sanjeev Misra,Harpreet Singh,Ricardo L. Mancera,김강,장청연,김미현,Horacio Pe´rez-Sa´nchez,최은화,수렌드라 대한약학회 2018 Archives of Pharmacal Research Vol.41 No.12
The Gaussian-based 3D-QSAR studies for 58 selective COX-2 (cyclooxygenase-2) inhibitors belonging to benzopyran chemical class were performed. Partial least squares analysis produced statistically significant model with (R training 2 = 0.866) and predictability (Q training 2 = 0.66, Q test 2 = 0.846). The 3D-QSAR model includes steric, electrostatic, hydrophobic, and hydrogen bond acceptor field indicators, whereas the potential field contributions indicate that the steric and hydrophobic features of the molecules play an important role in governing their biological activity. A molecular docking simulation and protein–ligand interaction pattern analysis reveal the importance of Tyr-361 and Ser-516 of the COX-2 active site for X-ray crystal structures and this class of molecules. Thus the combined approach of ligand-based and structure-based models provided an improved understanding in the interaction between benzopyran chemical class and COX-2 inhibition, which will guide the future identification of more potent anti-inflammatory drugs.
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