Effect of carbamylation on the molecular recognition action of amino benzothiazole by carrier protein

Zhang, Huaxin; Xia, Qinghua; Zhou, Dan

doi:10.1016/j.saa.2019.117595

Cited by 6 publications

(1 citation statement)

References 27 publications

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“…11 The aminothiazole derivatives are, by far, the most significant heterocycles, 12 which are widespread and essential to the diversity of natural products 13 and medicinal agents. 14 They have a range of therapeutic activities with a high degree of structural versatility that has been proved valuable in the quest for new therapeutic agents. 15 The extensive variety of the pharmacological actions of specific derivatives has shown that such compounds are also of undoubted importance.…”

Section: Introductionmentioning

confidence: 99%

Aminothiazole-Linked Metal Chelates: Synthesis, Density Functional Theory, and Antimicrobial Studies with Antioxidant Correlations

Noreen

Sumrra

2021

ACS Omega

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During the current study, the new aminothiazole Schiff base ligands (S 1 ) and (S 2 ) were designed by reacting 1,3thiazol-2-amine and 6-ethoxy-1,3-benzothiazole-2-amine separately with 3-methoxy-2-hydroxybenzaldehyde in good yields (68−73%). The ligands were characterized through various analytical, physical, and spectroscopic (FT-IR, UV−Vis, 1 H and 13 C NMR, and MS) methods. The ligands were exploited in lieu of chelation with bivalent metal (cobalt, nickel, copper, and zinc) chlorides in a 1:2 (M:L) ratio. The spectral (UV−Vis, FT-IR, and MS), as well as magnetic, results suggested their octahedral geometry. The theoretically optimized geometrical structures were examined using the M06/6-311G+(d,p) function of density function theory. Their bioactive nature was designated by global reactivity parameters containing a high hardness (η) value of 1.34 eV and a lower softness (σ) value of 0.37 eV. Different microbial species were verified for their potency (in vitro), revealing a strong action. The Gram-positive Micrococcus luteus and Gram-negative Escherichia coli gave the highest activities of 20 and 21 mm for compounds (8) and ( 7), respectively. The antifungal activity against the Aspergillus niger and Aspergillus terreus species gave the highest activities of 20 and 18 mm for compounds ( 7) and ( 6), respectively. The antioxidant activity, evaluated as DPPH and ferric reducing power, gave the highest inhibition (%) as 72.0 ± 0.11% (IC 50 = 144 ± 0.11 μL) and 66.3% (IC 50 = 132 ± 0.11 μL) for compounds (3) and (8), respectively. All metal complexes were found to be more biocompatible than free ligands due to their chelation phenomenon. The energies of LUMOs had a link with their activities. ■ HIGHLIGHTS• A facile synthesis of aminothiazole-containing Schiff bases and their metal chelates. • Combined experimental and theoretical exploration to decide their medicinal role. • Geometry optimization studies at the M06/6-311G +(d,p) level of density function theory. • The relative order of medicinal studies was as follows:reference drugs > metal chelates > ligands.

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Section: Introductionmentioning

confidence: 99%