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111.
Narayan D. Chaurasiya Jacob Midiwo Pankaj Pandey Regina N. Bwire Robert J. Doerksen Ilias Muhammad Babu L. Tekwani 《Molecules (Basel, Switzerland)》2020,25(22)
A set of structurally related O-methylated flavonoid natural products isolated from Senecio roseiflorus (1), Polygonum senegalense (2 and 3), Bhaphia macrocalyx (4), Gardenia ternifolia (5), and Psiadia punctulata (6) plant species were characterized for their interaction with human monoamine oxidases (MAO-A and -B) in vitro. Compounds 1, 2, and 5 showed selective inhibition of MAO-A, while 4 and 6 showed selective inhibition of MAO-B. Compound 3 showed ~2-fold selectivity towards inhibition of MAO-A. Binding of compounds 1–3 and 5 with MAO-A, and compounds 3 and 6 with MAO-B was reversible and not time-independent. The analysis of enzyme-inhibition kinetics suggested a reversible-competitive mechanism for inhibition of MAO-A by 1 and 3, while a partially-reversible mixed-type inhibition by 5. Similarly, enzyme inhibition-kinetics analysis with compounds 3, 4, and 6, suggested a competitive reversible inhibition of MAO-B. The molecular docking study suggested that 1 selectively interacts with the active-site of human MAO-A near N5 of FAD. The calculated binding free energies of the O-methylated flavonoids (1 and 4–6) and chalcones (2 and 3) to MAO-A matched closely with the trend in the experimental IC50′s. Analysis of the binding free-energies suggested better interaction of 4 and 6 with MAO-B than with MAO-A. The natural O-methylated flavonoid (1) with highly potent inhibition (IC50 33 nM; Ki 37.9 nM) and >292 fold selectivity against human MAO-A (vs. MAO-B) provides a new drug lead for the treatment of neurological disorders. 相似文献
112.
Bedadyuti Vedvyas Pati Asit Ghosh Komal Yadav Shyam Kumar Banjare Shalini Pandey Upakarasamy Lourderaj Ponneri C. Ravikumar 《Chemical science》2022,13(9):2692
The stereoselective synthesis of 1,3-enynes from 1,3-diynes is demonstrated by palladium-catalyzed selective C–C bond cleavage of cyclopropanol. Exclusive formation of mono-alkenylated adducts was achieved by eliminating the possibility of di-functionalization with high stereoselectivity. Indeed, this protocol worked very well with electronically and sterically diverse substrates. Several studies, including deuterium labeling experiments and intermolecular competitive experiments, were carried out to understand the mechanistic details. The atomic-level mechanism followed in the catalytic process was also validated using DFT calculations, and the rate-controlling states in the catalytic cycle were identified. Furthermore, preliminary mechanistic investigations with radical scavengers revealed the non-involvement of the radical pathway in this transformation.Palladium-catalyzed tandem activation and functionalization of readily accessible cyclopropanols have been demonstrated to access valuable conjugated enynes from 1,3-diynes with high stereo-selectivity. 相似文献
113.
Zeenat Zara Deepti Mishra Saurabh Kumar Pandey Eva Csefalvay Fatemeh Fadaei Babak Minofar David eha 《Molecules (Basel, Switzerland)》2022,27(1)
The effect of aqueous solutions of selected ionic liquids solutions on Ideonella sakaiensis PETase with bis(2-hydroxyethyl) terephthalate (BHET) substrate were studied by means of molecular dynamics simulations in order to identify the possible effect of ionic liquids on the structure and dynamics of enzymatic Polyethylene terephthalate (PET) hydrolysis. The use of specific ionic liquids can potentially enhance the enzymatic hydrolyses of PET where these ionic liquids are known to partially dissolve PET. The aqueous solution of cholinium phosphate were found to have the smallest effect of the structure of PETase, and its interaction with (BHET) as substrate was comparable to that with the pure water. Thus, the cholinium phosphate was identified as possible candidate as ionic liquid co-solvent to study the enzymatic hydrolyses of PET. 相似文献
114.
115.
Divakar Vishwanath Swamy S. Girimanchanaika Dukanya Dukanya Shobith Rangappa Ji-Rui Yang Vijay Pandey Peter E. Lobie Basappa Basappa 《Molecules (Basel, Switzerland)》2022,27(3)
Novel PARP inhibitors with selective mode-of-action have been approved for clinical use. Herein, oxadiazole based ligands that are predicted to target PARP-1 have been synthesized and screened for the loss of cell viability in mammary carcinoma cells, wherein seven compounds were observed to possess significant IC50 values in the range of 1.4 to 25 µM. Furthermore, compound 5u, inhibited the viability of MCF-7 cells with an IC50 value of 1.4µM, when compared to Olaparib (IC50 = 3.2 µM). Compound 5s also decreased cell viability in MCF-7 and MDA-MB-231 cells with IC50 values of 15.3 and 19.2 µM, respectively. Treatment of MCF-7 cells with compounds 5u and 5s produced PARP cleavage, H2AX phosphorylation and CASPASE-3 activation comparable to that observed with Olaparib. Compounds 5u and 5s also decreased foci-formation and 3D Matrigel growth of MCF-7 cells equivalent to or greater than that observed with Olaparib. Finally, in silico analysis demonstrated binding of compound 5s towardsthe catalytic site of PARP-1, indicating that these novel oxadiazoles synthesized herein may serve as exemplars for the development of new therapeutics in cancer. 相似文献
116.
117.
U. Pandey A. Mukherjee G. Samuel S. Banerjee H. D. Sarma M. Venkatesh 《Journal of Radioanalytical and Nuclear Chemistry》2008,275(2):243-246
Lanreotide, a somatostatin analogue, was radioiodinated with 125I to explore the possibility of using 123I labeled lanreotide as a diagnostic radiopharmaceutical for tumors overexpressing somatostatin (SST) receptors. Radioiodination
was carried out with 125I using chloramine T as the oxidant. The labeling yield was >90%. Characterization of 125I-Lanreotide was carried out by paper electrophoresis as well as HPLC. 125I-Lanreotide was purified by chromatography using a C18 Sep-Pak column. Radiochemical purity of the purified 125I-Lanreotide thus obtained was >99%. Significant tumor uptake of 125I-Lanreotide was observed in C57BL/6 mice bearing melanoma. 相似文献
118.
Manoj Kumar Pandey 《Molecular physics》2013,111(5):619-635
The application of solid-state NMR methodology for bio-molecular structure determination requires the measurement of constraints in the form of 13C–13C and 13C–15N distances, torsion angles and, in some cases, correlation of the anisotropic interactions. Since the availability of structurally important constraints in the solid state is limited due to lack of sufficient spectral resolution, the accuracy of the measured constraints become vital in studies relating the three-dimensional structure of proteins to its biological functions. Consequently, the theoretical methods employed to quantify the experimental data become important. To accentuate this aspect, we re-examine analytical two-spin models currently employed in the estimation of 13C–13C distances based on the rotational resonance (R 2) phenomenon. Although the error bars for the estimated distances tend to be in the range 0.5–1.0 Å, R 2 experiments are routinely employed in a variety of systems ranging from simple peptides to more complex amyloidogenic proteins. In this article we address this aspect by highlighting the systematic errors introduced by analytical models employing phenomenological damping terms to describe multi-spin effects. Specifically, the spin dynamics in R 2 experiments is described using Floquet theory employing two different operator formalisms. The systematic errors introduced by the phenomenological damping terms and their limitations are elucidated in two analytical models and analysed by comparing the results with rigorous numerical simulations. 相似文献
119.
120.
Polymer composite comprising polyvinylidene fluoride (PVDF) and potassium hexatitante (K2Ti6O13) was synthesized by solution casting. The effect of K2Ti6O13 on surface, thermal, and electrical properties of polymer composite were investigated. The addition of K2Ti6O13 with polymer leads to thermal degradation and transition of polymer composite from semi-crystalline to amorphous phase. The optimum results of contact angle for different loading wt% of K2Ti6O13 were directly correlated with the surface morphology. Our experimental results confirmed the incorporation of K2Ti6O13 in polymer by SEM micrographs. The evaluated dielectric properties (ε' = 424; tan δ = 2.14 at 130 °C and 100 Hz frequency for 20 wt% loading of K2Ti6O13) for polymer composite are higher in compared to pure polymer. The enhancement in dielectric constant and changing the surface properties of polymer composite can be used for the development of electrochemical storage device applications. 相似文献