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11.
Ashrafullah Khan Shafi Ullah Khan Adnan Khan Bushra Shal Sabih Ur Rehman Shaheed Ur Rehman Thet Thet Htar Salman Khan Sirajudheen Anwar Ahmed Alafnan Kannan RR Rengasamy 《Molecules (Basel, Switzerland)》2022,27(13)
Plants are an important source of drug development and numerous plant derived molecules have been used in clinical practice for the ailment of various diseases. The Toll-like receptor-4 (TLR-4) signaling pathway plays a crucial role in inflammation including rheumatoid arthritis. The TLR-4 binds with pro-inflammatory ligands such as lipopolysaccharide (LPS) to induce the downstream signaling mechanism such as nuclear factor κappa B (NF-κB) and mitogen activated protein kinases (MAPKs). This signaling activation leads to the onset of various diseases including inflammation. In the present study, 22 natural compounds were studied against TLR-4/AP-1 signaling, which is implicated in the inflammatory process using a computational approach. These compounds belong to various classes such as methylxanthine, sesquiterpene lactone, alkaloid, flavone glycosides, lignan, phenolic acid, etc. The compounds exhibited different binding affinities with the TLR-4, JNK, NF-κB, and AP-1 protein due to the formation of multiple hydrophilic and hydrophobic interactions. With TLR-4, rutin had the highest binding energy (−10.4 kcal/mol), poncirin had the highest binding energy (−9.4 kcal/mol) with NF-κB and JNK (−9.5 kcal/mol), respectively, and icariin had the highest binding affinity (−9.1 kcal/mol) with the AP-1 protein. The root means square deviation (RMSD), root mean square fraction (RMSF), and radius of gyration (RoG) for 150 ns were calculated using molecular dynamic simulation (MD simulation) based on rutin’s greatest binding energy with TLR-4. The RMSD, RMSF, and RoG were all within acceptable limits in the MD simulation, and the complex remained stable for 150 ns. Furthermore, these compounds were assessed for the potential toxic effect on various organs such as the liver, heart, genotoxicity, and oral maximum toxic dose. Moreover, the blood–brain barrier permeability and intestinal absorption were also predicted using SwissADME software (Lausanne, Switzerland). These compounds exhibited promising physico-chemical as well as drug-likeness properties. Consequently, these selected compounds portray promising anti-inflammatory and drug-likeness properties. 相似文献
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VG Adlakha RR Vemuganti 《International Journal of Mathematical Education in Science & Technology》2013,44(5):708-713
In many practical situations scaling the data is necessary to solve linear programs. This note explores the relationships in translating the sensitivity analysis between the original and the scaled problems. 相似文献
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Renata Monteiro-Maia Maria B Ortig?o-de-Sampaio Rosa T Pinho Luiz RR Castello-Branco 《Journal of immune based therapies and vaccines》2006,4(1):4
Background
Oral administration of BCG was the route initially used by Calmette and Guérin, but was replaced by intradermal administration in virtually all countries after the Lubeck accident. However, Brazil continued to administer oral BCG Moreau RDJ, which was maintained until the mid-1970s when it was substituted by the intradermal route. Although BCG vaccination has been used in humans since 1921, little is known of the induced immune response. The aim of this study was to analyse immunological responses after oral vaccination with M. bovis BCG Moreau RDJ. 相似文献14.
Yu. A. Shevlyakov V. N. Khrapko M. N. Belokopytov Yu. P. Svirgunenko D. M. Kharchenko S. G. Donich E. G. Rodin 《Journal of Mathematical Sciences》1998,90(6):2527-2528
We consider implementation of the ORIENTIR expert system in the field of medicine. We show that it is possible to use expert-system
shells, and we present information on practical applications of them.
Translated fromDinamicheskie Sistemy. Vol. 12, pp. 106–108, 1993 相似文献
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We have investigated the superconducting properties of the Bi1.7 Pb0.3Sr2Ca2−xCe
x
Cu3O10+δ system with x=0.00, 0.02, 0.04, 0.08 and 0.1 by X-ray diffraction and magnetic susceptibility. The substitution of Ce for Ca has been found
to drastically change the superconducting properties of the system. X-ray diffraction studies on these compounds indicate
decrease in the c-parameter with increased substitution of Ce at Ca site and volume fraction of high T
c (2 : 2 : 2 : 3) phase decreases and low T
c phase increases. The magnetic susceptibility of this compound shows that the diamagnetic on set superconducting transition
temperature (onset) varies from 109 K to 51 K for x=0.00, 0.02, 0.04, 0.08 and 0.1. These results suggest the possible existence of Ce in a tetravalent state rather than a trivalent
state in this system; that is, Ca2+ → Ce4+ replacement changes the hole carrier concentration. Hole filling is the cause of lowering T
c of the system. 相似文献
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