The ADME analysis of 1-(1,3-benzothiazol-2-yl)-3-pyridin-2-yl thiourea (A) has been performed using SwissADME software. The selected molecule (A) was further studied to find the targets by Swiss Target prediction to bind with enzymes. The results show that the molecule can possess good combination with enzymes responsible for auto-oxidation, auto-immune and inflammatory diseases, blood cell production, reproductive functions and various neurological processes.
This study looks into the structure, electronics and microbial activity of (E)-2-(4-chlorobenzylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one by using both experimental and computer-based methods. The compound is made by performing the Claisen-Schmidt reaction and the structure of the molecule is analyzed by the use of FT-IR, 1H NMR and 13C NMR spectroscopy. To find out how a molecule reacts and interacts with electrons, DFT is utilized to examine frontier molecular orbitals (FMOs). Its ability to kill different microbial types is measured by testing the compound against several types of strains. It links research from both laboratories and theories to give a complete explanation of the compound's behavior. This implies that it could play a role in medicinal chemistry and medicine development. Mixing experimental and computer-based techniques, this research adds useful knowledge about the compound and how it helps the development of antimicrobial agents.
Clotrimazole has been modelled to virtually screen for extended medicinal properties using cheminformatics tools such as SwissADME and Molinspiration. The molecule was further analysed to find the target by Swiss Target prediction to bind with enzymes. The results reveal that the selected candidate has positive value to combine strongly with G protein-coupled receptors, which catalyses cell production and signalling, enzymes responsible for oxidation and gene creation.
New technologies are being explored at a rapid pace to improve crop yield and productivity with minimum detrimental effects on the environment. Nanoparticles (NPs) of unique physicochemical properties synthesized through green processes can play an attractive role in sustainable agriculture. This review provides a comprehensive overview of their uses in enhancing crop's growth, managing nutrients, eliminating pests and diseases, and improving soil quality. In addition to their major benefits, nanoparticles for agricultural use also pose several risks and challenges. Further, this review, compares how green synthesis differs from conventional synthesis methods and emphasizes the potential for sustainable agriculture through the application of Green-synthesized Nanoparticles (GNPs).
The synthesis of 2-Benzoyl-3-methylbenzo[4,5]imidazo[2,1-b]thiazole derivatives have been designed in the presence of glycerol as a green medium. The synthesis begins with the reaction of mercaptobezimidazole and aromatic ketones in a glycerol to offer 2-((1H-benzo[d]imidazol-2-yl)thio)-1-phenylethanone. The resulting intermediate is further reacted with acetic anhydride to achieve final 2-Benzoyl-3-methylbenzo[4,5]imidazo[2,1-b]thiazoles. The present protocols have various features such as appreciable yield, environmentally benign, enhance reaction rate and avoid toxic metal catalyst and volatile hazardous solvents.
A novel series of Chrysene-Phenothiazine derivatives was synthesized via the Buchwald-Hartwig C-N coupling reaction using 6-Bromochrysene and substituted phenothiazine derivatives. The reaction employed palladium catalysis under inert conditions with appropriate ligands and bases to achieve efficient N-arylation at the phenothiazine nitrogen. This strategy enabled the formation of C-N bonds between the polyaromatic chrysene core and electronically modified phenothiazine units, providing structurally diverse heterocyclic hybrids. All compounds were purified and characterized by 1H NMR, 13C NMR, and mass spectrometry to confirm the desired molecular architecture. Preliminary antimicrobial and antifungal screening was performed using the agar well diffusion method, indicating that halogenated analogues displayed better activity profiles. Overall, this work demonstrates the utility of Buchwald-Hartwig amination as a robust synthetic route for accessing polycyclic nitrogen-bridged heterocycles with potential bioactivity.
This study presents an efficient and environmentally sustainable approach for synthesizing a novel series of indene-1,3(2H)-dione derivatives 3a-f via the condensation of ninhydrin (1) with various aromatic amines (2a-f), including aniline, 4-nitroaniline, p-Toluidine, 4-Acetyl aniline, 4-Methoxy aniline, and 1-naphthylamine. The reaction is facilitated by Kinnow peel powder, a green and renewable catalyst, and proceeds under mild conditions (room temperature with stirring). Kinnow peel powder serves as a catalyst, highlighting the eco-friendly nature of the process and aligning with the principles of green chemistry by minimizing environmental impact and promoting sustainability. In addition to the synthesis, the antifungal activity of all synthesized compounds 3a-f was evaluated using Mycosal as a reference drug. The results revealed that most of the compounds exhibited promising antifungal activity against S. cerevisiae and Candida, demonstrating their potential as effective antifungal agents.
Encouraged by the various pharmacological and biological importance on triazole hybrids in this work, we have designed a simple synthetic method for the synthesis of novel (4-(2-fluoro-4-(1H-1,2,3,-triazol-1-yl)phenyl)piperazin-1-yl)ketone derivatives (7a-j), evaluated for in vitro antibacterial targets. The antibacterial screening outcomes revealed the prepared compounds showed good antibacterial activity. Among the synthesized compounds 7d, 7i, and 7j displayed noteworthy anti-bacterial activity. The tetrazole hybrid 7j exhibited superior inhibition of Enterobacter aerogenes and Bacillus subtilis pathogens with MIC values of 113 +/- 0.68and 73 +/- 1.92 & micro;g/mL respectively. The molecule 7c is most effective against Enterobacter aerogenes, Bacillus subtilis with consecutive MIC's of 128 +/- 1.88 & micro;g/mL and 91 +/- 1.74 & micro;g/mL.
Simple and ecofriendly method was used for synthesizing Ag-Fe bimetallic nanoparticles at room temperature. The reducing agent was rosemary extract which competed with silver nitrate (AgNO3) and ferric chloride (FeCl3) solution in the formation of Ag-Fe nanoparticles. The formation of highly stable Ag-Fe nanoparticles at room temperature was easy through the use of leaves of the Rosmarinus officinalis. Using UV spectroscopy, the crystalline phase and morphology of the bimetallic Ag-Fe Nps in which the absorption band at 450 nm was identified. The Fourier transform infrared spectroscopy (FT-IR) was performed and the functional groups that cause the bio-reduction of silver ion and ferric ion were identified. Thermogravimetric analysis (TGA) was used to determine the weight loss of the Ag-fe alloy Nps and found that the sample could withstand heat up to 900 & ring;C. To analyse the crystalline nature of bimetallic, X-ray diffraction was carried out and the average size of crystalline determined using Scherrer equation and was found to be 17 nm. The antimicrobial effect of Ag-Fe alloy nanoparticles demonstrated that the nanoparticles can be utilized as effective growth inhibitors to Escherichia coli and Bacillus Substills. Photocatalytic experiment demonstrated the capability of the catalyst produced to degrade a pollutant dye, Bromothymol Blue.
In face of large-scale diseases, the control of chemical agrochemicals remained a fast, economical, and effective method. However, the long-term and widespread use of chemical agrochemicals have led to increase of plant pathogen resistance and the effect on crop quality and ecological environment. The search for novel bioactive agrochemicals has long been a priority in crop protection. Camphor is a forest derived natural product extracted from camphor trees, which has attracted much attention due to its wide range of medicinal and pesticide biological activities. In recent years, many reports have been published on the modification synthesis and investigation of the fungicidal activity of camphor scaffolds, but there was a lack of a comprehensive classified review on camphor derivatives. Considering this issue, here we have reviewed the published articles on the fungicidal activity of the camphor derivatives.
Through Mannich condensation reaction of 5-(1-naphthyl)-1,3,4-oxadiazole-2(3H)-thione with formaldehyde and 5-amino-8-hydroxyquinoline hydrochloride (AHQ), a novel hybrid ligand: 3-(((8-hydroxyquinolin-5-yl)amino)methyl)-5-(1-naphthyl)-1,3,4-oxadiazole-2(3H)-thione (HAMNOT) was synthesized. Octahedral metal (II) complexes of newly synthesized hybrid ligand were prepared using various 3d-transition metal (II) salts. Newly synthesized hybrid ligand and its octahedral metal (II) complexes were analyzed and characterized by spectroscopic techniques and elemental analysis. Evaluation for in vitro antimicrobial activities of all the newly synthesized compounds was carried out. Some newly synthesized compounds have shown moderate to good antimicrobial activities.
In present review work, catalytic system was used as an efficient, low cost, non-toxic, availability and recyclable catalytic system for synthesis of 12-aryl-8, 9, 10, 12-tetrahydrobenzo[a]xanthene-11-one derivatives via a one-pot three-component reaction of substituted aromatic aldehydes, 2-naphthol, and cyclic 1, 3-dicarbonyl compounds or dimedone. The method presented is a safe and eco-friendly approach for the multi-component synthesis of xanthene derivatives with many merits in comparison with other reported results including short reaction times, solvent-free conditions, excellent yields, high purity, cleaner reaction profiles, easy work up, mild reaction, economic, recyclable and environmentally benign catalyst, simple experimental procedures, no column chromatography for purification and reusability of catalyst make this method economically superior for large scale as a green protocols. The catalyst is readily recovered by simple filtration and evaporation can be recycled and reused several times with no significant loss of catalytic activity. Simple preparation of the catalyst are some advantages of the presented work. Its derivatives used as pH-sensitive fluorescent materials for visualization of biomolecules, as dyes, bactericidal, cytotoxic agents and in laser technology and having excellent biological properties such as antibacterial, anti inflammatory activity, antiviral, antifungal so summarized consideration valuable role in industrial and pharmaceutical sectors. The catalyst materials and products was investigated by using FT-IR, XRD, SEM, EDS, H-1 NMR, C-13 NMR and Mass as a modern advanced analytical spectral technique.
The four membered beta-lactam are being very important class of organic compounds in medicinal chemistry. Different types of beta-lactam antibiotics are basically used to treat the bacterial infections, but novel inventions in beta-lactam chemistry has shown the improved bio-activity of it as antiviral,inflammatory,analgesics,Cholesterol absorption agents,antidiabetics,antitubercular,Neuroprotective agents etc.The hybrid beta-Lactam is found effective for versatile medicinal applications particularly as an anticancer drugs. beta-Lactamase inhibitor enables beta-lactam antibiotics to increase its stability towards its enzymatic hydrolysis caused by bacterial enzymes. This results in efficacious bio-logical activity of beta-lactam antibiotics to treat different infections. A beta-lactam innovative research leads transmuted revolution in treatment of bacterial infection, thus saved such diseases suffered millions being an outlining milestone in the history of mankind. 2-Azetidinone is the one of the simplest beta-lactam units of several medicines of bacterial infectious treatments. Till 1970, major research on beta-lactams was concerned in domain of antibiotics like pencillins and cephalosporin, nevertheless wide variety of beta-lactams were developed for treating varied diseases and antibacterial disorders. Relevant advances in beta-lactam combinations for curative practices stressed on emerging novel beta-lactam-/lactamase prohibition recipes as comprise of pairing classic antibiotics by new inhibitor to beat bacterial resistance of current drugs which are being effective against broader resistant pathogens than earlier combination. Owing to progressive methodological growths in medicinal chemistry and artificial intelligence, it's conceivable to cultivate varied beta-lactam combinations so as to treat diversified diseases or disorders observed in bacterial infections.
Food contamination is a matter of serious concern, as the high concentration of chemicals present in the edibles poses serious health risks. Protecting the public from the degrees of the harmfulness of contaminated foods has become a daunting task. This article highlights the causes, types, and health implications of chemical contamination in food. The food contamination could be due to naturally occurring contaminants in the environment or artificially introduced by the human. The phases of food processing, packaging, transportation and storage are also significant contributors to food contamination. The implications of these chemical contaminants on human health are grave, ranging from mild gastroenteritis to fatal cases of hepatic, renal, and neurological syndromes. Although, the government regulates such chemicals in the eatables by prescribing minimum limits that are safe for human consumption yet measures still need to be taken to curb food contamination entirely. Therefore, a variety of food needs to be inspected and measured for the presence of chemical contaminants. The preventative measures pertaining about the food contaminants problems are pointed out and discussed.
Oxidation reactions are essential processes in both natural and commercial contexts, and transition metal catalysts are essential in promoting these reactions. The importance of oxidation reactions/processes, and applications of transition metals for catalyzing oxidation reactions are covered in detail in this review. The review begins with an overview of the special qualities and catalytic capacities of transition metals, then explores the different kinds of oxidation processes and their commercial significance. It addresses common metals utilized in these processes and examines the electronic structures of transition metals that permit their catalytic activity. A review is conducted on the different kinds of transition metal catalysts, such as enzyme-inspired catalysts, heterogeneous, homogeneous, and nanocatalysts. The review ends with a discussion of the field's present problems, including selectivity and catalyst deactivation, as well as potential future developments with respect to green chemistry and sustainable catalysis.
Semicarbazide used as a starting material for the synthesis of 2-phynylimino-3 amido-5 aryl /alkyl imino 1,3,4thiadiazolidine. Semicarbazide was treated with aryl/alkyl isothiocyanate to get 1-aryl-2thio bis urea (2a) and phenyl-iminocynodichloride in refluxing chloroform medium followed by basification of resulting compound (3a-g), compound (3) were converted to targeted molecule (5) by the base induced condensation followed by basificationi-vi. The compound (5a-g) on acetylation afforded monoacetyl derivatives. Structure of all the synthesized compound have been confirmed on the basis of physical parameter, chemical test and spectral studies final compound were screened for antimicrobial activity.
MEK2 (MAP2K2) is a protein within the MAPK pathway which can cause cancer and also be targeted using drugs in an attempt. However, knowing the full length structure of the protein is crucial when developing drugs against the proteins using computational methods. Hence we modelled the protein using I-TASSER server and performed molecular dynamics simulations using GROMACS. Since Selumetinib is a MEK inhibitor drug used in Neurofibromatosis Type 1 disease, its structural analogues were put through virtual screening in order to find comparatively less toxic MEK inhibitors to treat cancer. By performing MD simulation of Protein-Ligand complexes we report ligands similar to Selumetinib which can be potentially used for the treatment and management of cancer.
New Schiff base ligand has been synthesized by the condensation of 3-(3-chloro-6-hydroxy-2-methylphenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone with isoaniazide in ethanolic solution. This ligand is characterized on the basis of IR, 1H-NMR and Mass Spectra. From this ligand new Co(II), Ni(II) and Cu(II) complexes were synthesized and characterized on the basis of elemental analysis, IR spectra and Electronic Spectra. The nonelectrolytic nature for all metal complexes confirmed on the basis of molar conductivity data. The Fremann-Caroll and Sharp-Wentworth methods have been employed to study the thermal behaviour of complexes and to calculate activation energy (Ea), thermal stability, order of reaction (n), entropy change (Delta S), free energy change (Delta F). The activation energy calculated with above two mentioned methods is in close agreement. The ligand is act as tridentate and square planar geometry is suggested to all metal complexes.i-iii
Some drugs have been used to treat Alzheimer's disease that act as inhibitors of the acetylcholinesterase enzyme; however, some of these drugs can produce some secondary effects. In the search for new compounds with biological activity against the acetylcholinesterase enzyme, in this study was determined the coupling of twenty-three amide derivatives with the acetylcholinesterase enzyme surface using the 1ax9 protein as a theoretical tool and their association with some physicochemical properties. Besides, edrophonium, rivastigmine, galantamine, and donepezil drugs were used as controls in the DockingServer program. The results showed different amino acid residues involved in the docking of amide analogs with the surface of the 1ax9 protein compared to the controls. Other data display that the inhibition constant (Ki) was lower for compounds 1, 4, 13, 14, 16-19, and 23 compared to the controls. All this data indicates that compounds 1, 4, 13, 14, 16-19, and 23 might have a higher affinity for the 1ax9 protein surface compared with the controls, and this phenomenon could be translated as an acetylcholinesterase enzyme inhibition. These compounds could be used as a therapeutic alternative to treat Alzheimer's disease.
The development of sustainable and efficient synthetic methodologies for heterocyclic scaffolds of biological significance remains a central focus in organic and medicinal chemistry. In this study, we report an efficient, green, and one-pot multicomponent protocol for the synthesis of benzo[4,5]thiazolo[3,2-a]pyrimidines and their derivatives employing anionic liquid as a recyclable catalyst and reaction medium. The reaction proceeds smoothly via the condensation of 2-aminobenzothiazole, substituted aromatic aldehydes, and beta-dicarbonyl compounds under mild conditions, furnishing the desired fused heterocycles in excellent yields within short reaction times. The synthesized compounds were structurally characterized by FT-IR, 1H-NMR, 13C-NMR, and Mass spectrometry. Preliminary biological screening revealed that several derivatives exhibited promising antibacterial and antifungal activities highlighting their potential as lead molecules for pharmaceutical development.
