Journal ArticleDOI
Thiazolidine‐4‐one clubbed pyrazoles hybrids: Potent α‐amylase and α‐glucosidase inhibitors with NLO properties
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This article is published in Journal of Heterocyclic Chemistry.The article was published on 2020-04-01. It has received 26 citations till now. The article focuses on the topics: Thiazolidine & Amylase.read more
Citations
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
α-Glucosidase, α-Amylase Inhibition, Kinetics and Docking Studies of Novel (2-Chloro-6-(trifluoromethyl)benzyloxy)arylidene) Based Rhodanine and Rhodanine Acetic Acid Derivatives
Vasantha Kumar,Ramith Ramu,Prithvi S. Shirahatti,V. B. Chandana Kumari,P. Sushma,Subhankar P. Mandal,Shashank M. Patil +6 more
Journal ArticleDOI
Crystal structure, Hirshfeld surface and DFT based NBO, NLO, ECT and MEP of benzothiazole based hydrazone
TL;DR: In this paper, the ground state geometry for the synthesized compound was predicted using density functional theory (DFT) and theoretically predicted structural parameters were found to be in close agreement with the experimentally determined.
Journal ArticleDOI
Quantitative structure toxicity analysis of ionic liquids toward acetylcholinesterase enzyme using novel QSTR models with index of ideality of correlation and correlation contradiction index
Ashwani Kumar,Parvin Kumar +1 more
TL;DR: In this paper, an exhaustive quantitative structure-toxicity analysis for ionic liquids as an acetylcholinesterase enzyme inhibitor is described using the inbuilt Monte Carlo optimization method of CORAL software.
Journal ArticleDOI
Exploring biological efficacy of novel benzothiazole linked 2,5-disubstituted-1,3,4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies.
Meenakshi Duhan,Parvin Kumar,Jayant Sindhu,Rahul Singh,Meena Devi,Ashwani Kumar,Ramesh Kumar,Sohan Lal +7 more
TL;DR: In this article, the structure of synthesized benzothiazole clubbed oxadiazole derivatives are established by different spectral techniques and the synthesized hybrids are evaluated for their in vitro inhibitory potential against α-amylase.
References
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Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
UCSF Chimera--a visualization system for exploratory research and analysis.
Eric F. Pettersen,Thomas D. Goddard,Conrad C. Huang,Gregory S. Couch,Daniel M. Greenblatt,Elaine C. Meng,Thomas E. Ferrin +6 more
TL;DR: Two unusual extensions are presented: Multiscale, which adds the ability to visualize large‐scale molecular assemblies such as viral coats, and Collaboratory, which allows researchers to share a Chimera session interactively despite being at separate locales.
Journal ArticleDOI
The effect of intensive treatment of diabetes on the development and progression of long-term complications in insulin-dependent diabetes mellitus.
Diabetes Control,David M. Nathan,Saul M. Genuth,John M. Lachin,Patricia A. Cleary,O Crofford,Matthew M. Davis,Larry Rand,Carolyn Siebert +8 more
TL;DR: Intensive therapy effectively delays the onset and slows the progression of diabetic retinopathy, nephropathy, and neuropathy in patients with IDDM.
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott,Arthur J. Olson +1 more
TL;DR: AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared with the molecular docking software previously developed in the lab, while also significantly improving the accuracy of the binding mode predictions, judging by tests on the training set used in AutoDock 4 development.
Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.