Dataset on the DFT-QSAR, and docking approaches for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against human esophageal carcinoma (EC-109).
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TLDR
The investigation of the novel hybrid, 1, 2, 3-triazole moiety combined with pyrimidine derivatives against human esophageal carcinoma revealed the presence of hydrogen bond interaction of the ligands with the amino acids residue in the binding sites of the receptor and the correlations between the IC50 and binding energy showed the activeness of ligand conformation.About:
This article is published in Data in Brief.The article was published on 2020-08-01 and is currently open access. It has received 11 citations till now. The article focuses on the topics: Quantitative structure–activity relationship & AutoDock.read more
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A chromone-based colorimetric fluorescence sensor for selective detection of Cu2+ ions, and its application for in-situ imaging
TL;DR: A chromone-based chemosensor Probe 1 was synthesized, and characterized by FTIR, UV-vis, 1 H NMR, 13 C NMR and mass spectrometric studies as mentioned in this paper .
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Investigate oxoazolidine-2,4-dione based eutectic mixture via DFT calculations and SAR
Anirudh Pratap Singh Raman,Pallavi Jain,Ajay Kumar,Jayaveer Singh Tomar,Neha Kaushik,Eun Ha Choi,Nagendra Kumar Kaushik,Latifa Negadi,Prashant Singh +8 more
TL;DR: In this article , DFT calculations for the designed eutectic mixtures (EMs) using oxoazolidine 2,4-dione (OZD) and zinc chloride (ZnCl2) are done.
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Alpha-glucosidase activity of phytochemicals from Phyllanthus amarus leaves via in-silico approaches
Abel Kolawole Oyebamiji,Emmanuel A. Soetan,Sunday Adewale Akintelu,Ademola Olabode Ayeleso,Emmanuel Mukwevho +4 more
TL;DR: In this article , the anti- α-glucosidase activities of selected seven compounds obtained from Phyllanthus amarus leaves were explored using computational chemistry approach and the absorption, distribution, metabolism and excretion (ADME) properties of the compound with the best binding affinity and metformin were examined.
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Synthesis, structural insights, biological screening of DNA targeted Ru(Ⅱ)(ƞ6-p-cymene) complexes containing bioactive amino-benzothiazole ligand scaffolds
TL;DR: In this article , two ruthenium-based drug candidates, Ru(p-cymene)(C7H4ClN2S)Cl2 and Ru( p-cycline)(C 7H5FN2S), containing amino benzothiazole ligands, were synthesized and comprehensively characterised by multi-spectroscopic and single crystal X-ray diffraction technique.
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Inhibition of Angiotensin Converting Enzyme by Phytochemicals in Cucurbita pepo L.: In silico Approach
A. M. Oke,A.O. Adelakun,Sunday Adewale Akintelu,Emmanuel A. Soetan,Abel Kolawole Oyebamiji,T. A. Ewemoje +5 more
TL;DR: In this article , in silico method was used to explore the anti-angiotensin converting enzyme activities of selected phytochemicals obtained from Cucurbita pepo L.
References
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Evaluation of 227 Drugs for In Vitro Inhibition of Cytochrome P450 2B6
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