Design, synthesis, molecular docking and DFT computational insight on the structure of Piperazine sulfynol derivatives as a new antibacterial contender against …

HSN Prasad, AP Ananda, TN Lohith… - Journal of Molecular …, 2022 - Elsevier
In this investigation, a series of piperazine sulfynol derivatives 5 (al) were synthesized and
amply characterized by various spectral techniques viz, LC-MS, 1 H NMR, 13 C NMR, and …

Triorganotin (IV) complexes of Schiff base derived from 1, 2, 4-triazole moiety: Synthesis, spectroscopic investigation, DFT studies, antifungal activity and molecular …

R Joshi, A Kumari, K Singh, H Mishra… - Journal of Molecular …, 2020 - Elsevier
New triorganotin (IV) complexes of Schiff base (E)-4-amino-3-(2-(4-hydroxybenzylidene)
hydrazinyl)-1H-1, 2, 4-triazole-5 (4H)-thione (HL) with general formula R 3 SnL (where L is …

Effective α-glycosidase inhibitors based on polyphenolic benzothiazole heterocycles

E Sevimli, G Seyhan, D Akkaya, S Sarı, B Barut… - Bioorganic …, 2024 - Elsevier
Abstract α-Glycosidase inhibition is one of the main approaches to treat Diabetes mellitus.
Polyphenolic moieties are known to be responsible for yielding exhibit potent α-glycosidase …

Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2, 4-dihydro-[1, 2, 4] triazole-3 …

R Joshi, N Pandey, SK Yadav, R Tilak, H Mishra… - Journal of Molecular …, 2018 - Elsevier
The hydrazino Schiff base (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2, 4-dihydro-
[1, 2, 4] triazole-3-thione was synthesized and structurally characterized by elemental …

Novel thiophene-benzothiazole derivative azomethine and amine compounds: Microwave assisted synthesis, spectroscopic characterization, solvent effects on UV …

E Ermiş, K Durmuş - Journal of Molecular Structure, 2020 - Elsevier
In this study, the novel thiophene-benzothiazole derivative azomethine compounds [(2-
((benzo [d] thiazol-2-ylimino) methyl)-4-(thiophen-2-yl) phenol (3a), 2-(((6-methylbenzo [d] …

Estimations of energy of noncovalent bonding from integrals over interatomic zero‐flux surfaces: Correlation trends and beyond

A Romanova, K Lyssenko… - Journal of Computational …, 2018 - Wiley Online Library
Bonding energies of 50 associates composed by neutral molecules (atoms) and bounded by
various weak noncovalent interactions are calculated within the DFT framework using the …

XRD/HSA, noncovalent interactions and influence of solvent polarity on spectral properties of dithiocarbazate schiff base and its cis-Cu (II) complex: Experimental and …

A Boshaala, KSM Salih, N Bader, AA Almughery… - Journal of Molecular …, 2021 - Elsevier
Abstract AN, S-bidentate ligand (LH) was synthesized via the condensation of S-
benzyldithiocarbazate with acetophenone. The produced Schiff base ligand was reacted …

Combined experimental and theoretical studies of diorganotin (IV) complexes of 1, 2, 4-triazole based Schiff base: Synthesis, spectroscopic investigation, DFT …

R Joshi, S Pokharia, A Singh, H Mishra… - Journal of Molecular …, 2024 - Elsevier
Two novel diorganotin (IV) compounds of Schiff base (HL) with a general formula of R 2 Sn
(L) Cl (where R equals n-Bu (1) or Ph (2)) have been formed and structurally identified. The …

[HTML][HTML] Synthesis, characterization, surface analysis, optical activity and solvent effects on the electronic absorptions of Schiff base-functionalized amino thiophene …

KSM Salih - Journal of Molecular Structure, 2021 - Elsevier
Abstract New derivatives of 3, 3′-di-(((E)-(5-substituted-thiophen-2-yl) methylene) amino)-N-
methylpropylamines (3a, b) were synthesized from the dehydration of N-methyl …

Hydrolysis mechanism of carbamate methomyl by a novel esterase PestE: a QM/MM approach

Z Wang, Q Zhang, G Wang, W Wang… - International Journal of …, 2022 - mdpi.com
Methomyl is one of the most important carbamates that has caused potential hazardous
effects on both human beings and the environment. Here, we systematically investigated the …