Synthesis And Evaluation Of 7-(2-((Substituted Phenyl) Imino)-2-Phenylethoxy)-4-Methyl-2h-Chromen-2-Ones As Antifungal Agents

In the context of the dangerous phenomenon of antimicrobial resistance to the available drugs, we present here the synthesis and evaluation of 7-(2-((substituted phenyl) imino)-2-phenylethoxy)-4-methyl-2H-chromen-2-ones as antifungal agents. Among the compounds, SB-4 was found to be most potent against Candida albicans when compared with the reference drugs Clotrimazole and Terbinafine. The molecular properties of the newly target compounds were performed by online software, and results showed good drug-like properties. The results showed target compounds further optimized as lead compounds as anti-Candida potential.

Physical-chemical properties of pesticides: concepts, applications, and interactions with the environment / Propriedades físico-químicas dos agrotóxicos: conceitos, aplicações e interações com o ambiente

What are the molecular properties of agricultural chemicals, how do they function and why should they be studied? How do they affect the agroecosystem and how are they linked to application technologies? These questions arise due to the lack of information in the literature about this issue and form the basis of the current review. In general, a better understanding of the physical-chemical characteristics of agricultural chemicals makes it possible to improve their efficiency of application, consequently reducing losses and maintaining the integrity of the environment. These points underscore the importance of this subject, which has been deeply discussed in Europe. In Brazil, there are few studies that examine the physicochemical properties of pesticides at the molecular level and virtually none that examine their impact. Thus, the current study attempts to clarify the concepts, applications, and interactions of the physical-chemical properties of agricultural chemicals with the environment. The trade secrets associated with these molecules are essential to the agrochemical industry, which certainly restricts scientific publications on the topic. Nevertheless, these properties are linked to the products' mobility in the soil, disassociation in water, bioaccumulation, persistence, and durability in the environment and on the target. In summary, the more mobile and persistent a molecule is, the greater its potential for seepage and leaching and, consequently, the greater its potential for contaminating surface, subsurface, and ground water. This type of molecule becomes more environmentally aggressive if it bioaccumulates readily and degrades slowly. It should be noted that proper handling of agrochemicals depends not only on an understanding of their molecular properties, but also on their safe application. These concepts are essential for the successful promotion and sustainable use of these products in rural areas.

Quais são, como e por que estudar as propriedades moleculares de agrotóxicos? Quais seus impactos no agroecossistema? Como associá-las à tecnologia de aplicação? Estes questionamentos são decorrentes da escassez literária sobre o tema e são a base argumentativa desta revisão. De maneira geral, o conhecimento das características físico-químicas dos agrotóxicos possibilita aumentar a eficiência e reduzir as perdas dos produtos no ato da aplicação, o que se associa às predições de sucesso desta aplicação e, consequentemente, à manutenção da integridade ambiental. Estes aspectos ressaltam a importância do tema, há muito discutido na Europa. No Brasil, são poucas as pesquisas relacionadas às propriedades físico-químicas dos agrotóxicos, intrínsecas a cada molécula, e praticamente inexistentes as discussões sobre seus impactos. Por isto, esta revisão visa elucidar conceitos, aplicações e interações das propriedades físico-químicas de agrotóxicos com o ambiente. Indiscutivelmente, os segredos comerciais relacionados às moléculas são o grande arcabouço da indústria de agrotóxico, o que certamente restringe publicações científicas na área. Contudo, sabe-se que estas propriedades estão associadas à mobilidade dos produtos no solo, sua dissociação em água, bioacumulação, persistência e durabilidade no ambiente e no alvo. Em suma, quanto mais móvel e persistente uma molécula, maior seu potencial de percolação e lixiviação, consequentemente, maior a sua periculosidade de contaminação de águas subterrâneas, subsuperficiais e superficiais. Esta molécula torna-se mais agressiva ambientalmente se possuir elevado potencial de bioacumulação e baixa degradação no meio. Cabe salientar que o correto manejo dos agrotóxicos depende não somente do conhecimento de suas propriedades moleculares, mas de uma

Molecular p prediction, docking studies and synthesis of 5-benzimidazole-1-Yl-methyl –[1,3,4] oxadiazole-2-thiol and their derivatives.

Molecular property is a complex balance of various structural features which determine whether a particular molecule is similar to the known drugs.These properties mainly hydrophobicity, molecular size,flexibility and presence of various pharmacophoric features influence the behavior of molecules in a living organism, including oral bioavailability. This investigation deals with the design and calculation of molecular properties, drug likeness, lipophilicity and solubility parameters of 5-Benzimidazole-1-yl-methyl-[1, 3, 4] oxadiazole-2-thiol and their derivatives using Osiris, mol inspiration ,Mol soft software’s, and ALOPGPS 2.1 program. The compounds followed the Lipinski ‘Rule of five’ for better bioavailability, were synthesized and characterized by IR, NMR, and mass spectral analysis. Furthermore, the binding conformations of these compounds for anti inflammatory activities were determined in silico docking. This is an energy optimization process concerned with the search of the lowest free energy binding mode of a ligand within a protein binding site and estimates the forces involved in the protein-ligand recognition, carried out in Mastro V 2011 in the active site of the cyclooxygenase-2 (COX-2) enzyme.