One-pot green synthesis of novel thiazolepyridine conjugated benzamides as anti-bacterial agents and their molecular modelling studies

Background: Thiazolepyridine scaffold is considered to be one of the prime constituents of many biologically significant chemical entities. Methods: A set of novel thiazolepyridine derived heterocyclic hybrids, N-phenyl-2-(thiazolo[5,4-b]pyridin-2-yl)benzamides were synthesized by one-pot three-component reaction of 3-aminopyridine-2-thiol, diethyl phthalate, and anilines in a mixture of ethanol and water using HCl as a catalyst. The developed synthetic protocol, which is sustainable and economical, includes the easy work-up procedure, non-toxic, shorter reaction times. This procedure leads to high reaction yields. Results: The synthesized derivatives were screened for their antibacterial activity on Staphylococcus aureus and Bacillus subtilis strains, and 4b,4e, and 4f exhibited moderate bacterial growth inhibition. Similarly, physiochemical properties and different target-based bioactivity scores have been predicted, and almost all the synthesized derivatives scores were found in the accepted range when compared with the standard values. Conclusion: Further structural modifications of the titled compounds would help to understand the structure-activity relations, to design safe and effective lead-like antibacterial agents.

Essential oils for the treatment of demodex

The Demodex infestation is widely spread among older people. The conventional treatment of demodex involves chemicals and antibiotics. However, these treatments have a number of side effects, such as environmental risks, acaricide resistance, toxicity to humans and animals. Benefit from abundant sources of plants and plant extractions have been a new choice for treating demodex infections. This review summarizes the anti-demodex and side effects of certain botanical essential oils. The high efficacy and low side effects of essential oils, such as TTO and its active ingredient terpinen-4-oil, camphor oil, sage oil, peppermint oil, neem oil, clove oil make them good candidates for the treatment of mites. Further studies on the biological mechanisms of the acaricide effects of these active essential oils and the structure-activity relations are necessary to clarify the functions of these drugs.

TiN nanotube supported Ni catalyst Ni@TiN-NTs: experimental evidence of structure–activity relations in catalytically hydrolyzing ammonia borane for hydrogen evolution

Titanium nitride nanotubes (TiN-NTs) were fabricated using a hydrothermal – ammonia nitriding route, and non-noble metal nanosized Ni particles were anchored on the surface via a non-aqueous phase reduction–deposition strategy, to obtain the supported catalyst Ni@TiN-NTs.

Influence of gold on the reactivity behaviour of ceria nanorods in CO oxidation: combining operando spectroscopies and DFT calculations

In this combined Raman/UV-Vis and DFT study, structure-activity relations for CO oxidation over ceria nanorods (with/without gold) with CeO2(110) and CeO2(100) termination are elucidated using ceria nanocubes with CeO2(100) termination as reference.

7-Azaindole Analogues as Bioactive Agents and Recent Results

Azaindoles have been accepted as important structures having various biological activities in medicinal chemistry in novel drug discovery. Various azaindole derivatives have been used commercially and newer analogues are synthesized continuously. As in literature, azaindole is a very potent moiety, its derivatives displayed a number of biological activities such as kinase inhibitors, cytotoxic agents, anti-angiogenic activity, CRTh2 receptor antagonists, melanin agonists, nicotine agonists, effectiveness in alzheimer disease, cytokinin analogs, Orai inhibitors in asthma and chemokine receptor- 2 (CCR2) antagonists. This review consists of biological activities of various azaindole analogs, reported so far, and their structure activity relations, along with future perspectives in this field.

Synthesis, Characterization, and Anticancer Activities Evaluation of Compounds Derived from 3,4-Dihydropyrimidin-2(1H)-one

3,4-dihydropyrimidin-2(1H)-one compounds (DHPMs) possess extensive biological activities and are mainly prepared via Biginelli reaction and N-alkylation. In the present study, selective alkylation of N1 was investigated by using tetrabutylammonium hydroxide. In vitro cytotoxicity study on all synthesized compounds demonstrated that introduction of the aryl chain in the R3 as well as the low electron-donating group in the R1 of DHPMs contributed to the anti-proliferative potency. A larger value of the partition coefficient (Log P) and suitable polar surface area (PSA) values were both found to be important in order to maintain the antitumor activity. The results from in vivo study indicated the great potential of compound 3d to serve as a lead compound for novel anti-tumor drugs to treat glioma. Pharmacophore study regarding the structure-activity relations of DHPMs were also conducted. Our results here could provide a guide for the design of novel bioactive 3,4-dihydropyrimidin-2(1H)-one compounds.

The environmental fate of synthetic organic chemicals

This article focuses on the routes of transport and abiotic processes involved in the environmental transformation of synthetic organic chemicals and how molecular structure controls the products and lifetimes of several important classes of organic chemicals. The chapter also discusses the current methods to reliably determine the rates and products of degradation of new chemicals based on combinations of chemical structure and environmental processes as well as use of laboratory and field measurements. Methods are also discussed for use of structure activity relations for this purpose.