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RISS 인기검색어
- 검색키워드
- 저자 : Yadav Dharmendra Singh (검색결과 4 건)
- 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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Singh Prabhat,Yadav Dharmendra Singh 한국물리학회 2022 Current Applied Physics Vol.44 No.-
The favorable electrostatic potential and tunneling underneath the overall gate region, which prevents legitimate source to drain tunneling, controllability over the gate is assisted in vertical TFET configurations. An L-TFET (L-shaped Tunneling Field-Effect Transistor) has a larger tunneling length than a veritable TFET. As a consequence, the current in the on-state (Ion) has gotten better. The increased ambipolar current and low Ion/Ioff ratio of L-TFET will need to be tuned for low-power and high-frequency functionality. On the other hand, significantly worse switching performance and distortions may lead to a weak robust device. By establishing a high-k gate oxide-based drain underlap region with dual gate, this study is dedicated to ameliorating the Ion/Ioff by subverting ambipolar behavior. To investigate the impact of height of second gate (Hgate2) and work-function of this (WFgate2), EBD (Energy Band Diagram), electric field distribution in X and Y direction, potential and recombination rate are examined under various conditions. Which leads to enhanced DC/RF and linearity performance. Along with this, Current-Voltage characteristics, DC/RF, and linearity performance Figure of Merits (FOMs) also investigated the assessment of variation of Hgate2 and WFgate2, and it is optimized for the better suppression of Iambi (ambipolar current) with a steep slope in transfer characteristics. In addition to that, Current-voltage statistics (Ids - Vgs), DC/RF, and linearity efficiency FOMs were being used to assess the influence of changing the Hgate2 and WFgate2, which was modulated for greater Iambi suppression (ambipolar current) with improved SS and Vth for the proposed device.
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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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Deepak Kumar,Vipin Kumar Singh,Narayan Prasad Yadav,Sudeep Tandon,Karuna Shanker,Chandan Singh Chanotiya,Narendra Kumar,Puja Khare,Anirban Pal,Debabrata Chanda,Dharmendra Saikia,Yusuf Hussain,Abha Mee 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.116 No.-
Gymnema sylvestre is an important medicinal plant, but a method for preparing standardized extractenriched with biomarkers is not available. The practiced crude hydro-alcoholic extracts of G. sylvestrecontained a few percentage of gymnemic acids (GAs). The enrichment of GAs in preprared extracts isessential from a pharmacology point of view. Presently, a scale-up process has been developed forpreparing G. sylvestre standardized extract (Gym-EEXT). Crude extract (Gym-Crude) was prepared in10-kg batches to obtain a yield of 268.1 mg/g, but GAs was merely 9 mg/g (GA-IV 6.7 mg/g, and GAXVII2.3 mg/g) in 30 % ethanol–water solvent at 50 C in 5 h. Further, Gym-Crude was processed throughpolymer-matrix-adsorption techniques for getting Gym-EEXT (150.9 mg/g) with improved percentage ofGAs (>10 %) comprised of deacylgymnemic acid (DGA: 8.9 mg/g), gymnemagenin (2.3 mg/g), GA-IV(78.6 mg/g), and GA-XVII (10.2 mg/g). For safety aspects, the pesticide residues, solvent residues, heavymetal, aflatoxins, and mutagenicity in Gym-EEXT were below the detection limits. Hence, Gym-EEXT wasenriched with GAs, and fully safe with compliance according to USP-561. An insignificant effect of Gym-EEXT on vitals of experimental mice was observed in acute and sub-acute oral-toxicityexperiments. Gym-EEXT significantly improved the blood glucose metabolism, and hence, it potentiallyreduces hyperglycaemia. Unique chromatographic protocols were developed for the isolation of biomarkerson a 1-kg scale from Gym-Crude with yield of gymnemagenin (5.5 %), and DGA (4.6 %). Finally, a novel,scientifically validated, and the scale-up process has been developed for the preparation of Gym-EEXTalong with an exclusive protocol for isolating its biomarkers.
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