This study focuses on the efficient synthesis of series of substituted 4-amino-6-(1H-benzimidazol-2-ylsulfanyl) benzene-1,3-dicarbonitrile derivatives synthesized from aldehydes, propanedinitrile, substituted thiols and catalyzed by ZnO nanoparticles (ZnONPs). All the synthesized compounds have been characterized using different spectroscopic techniques such as FT-IR, ¹H-NMR, C¹³-NMR and Mass. The compounds were evaluated for potential pharmacological applications, including antimicrobial, α-amylase inhibitory and anticancer activities. Computational calculations, DFT, in-silico molecular docking, and ADME-toxicologystudies were performed. ADMET studies indicated that all synthesized compounds adhered to Rule of five with good bioavailability. This research underscores the promising pharmacological prospects of the synthesized newbenzimidazole derivatives.

Methyl α-D-mannopyranoside (MAM) is a naturally occurring carbohydrate derivative that has gained attention in drug discovery due to its potential therapeutic applications, particularly as an antifungal agent. In this study, we employed a computational approach to investigate the interactions between MAM and two Candida albicans antifungal proteins, 1IYL and 1AI9, through molecular docking simulations. Furthermore, we performed a PASS (Prediction of Activity Spectra for Substances) analysis to predict MAM potential biological activities, explored the pharmacokinetic properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles, and optimized the MAM using the density functional theory (DFT) method. The molecular docking results revealed favorable binding interactions between MAM and the active sites of the 1IYL and 1AI9 proteins, suggesting potential antifungal activity. Additionally, the ADMET profiles indicated low toxicity and suitable drug-like properties, such as moderate metabolic stability and minimal risk of adverse effects. Furthermore, DFT optimization was performed to investigate the molecular geometry and electronic properties of MAM. The optimization results provided valuable information on the stability and reactivity of MAM, enabling a better understanding of its chemical behavior and potential modifications for enhanced activity. Finally, PASS prediction was employed to evaluate MAM's potential biological activities beyond its antifungal properties. The analysis revealed several potential activities, including antibacterial, antiviral, and immunomodulatory effects, expanding the scope for future research and therapeutic applications. In conclusion, this computational study sheds light on the molecular interactions, pharmacokinetic properties, ADMET profiles, DFT optimization, and PASSES predictions of MAM. These findings highlight the potential of MAM as a promising antifungal agent with favorable pharmacological properties.

A series of (E)-1-methyl-3-((substituted phenylimino)methyl)quinolin-2(¹H)-one schiff bases (3a-j) bearing quinoline moiety synthesized successfully in ethanol by condensation of starting material 1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde (1) with various substituted anilines (2a-j). The structure of the newly synthesized compounds was confirmed by proton (¹H) and carbon (¹³C) nuclear magnetic resonance spectroscopy, Fourier transformation infrared (FT-IR), Mass spectroscopic study and elemental analysis. The in-vitro antimicrobial activity of the synthesized compounds was undertaken by agar well diffusion method against gram positive bacteria (Bacillus licheniformis and Bacillus cereus) gram negative bacteria (Escherichia coli and Acetobactor sp.) and antifungal activity against (Aspergillus Flavus and Pichnanomala). Further the compounds which shows good activity (3b, 3c, 3d, 3f, 3g and 3j) are screened for in-vitro antitubercular activity by Micro-plate alamar blue assay (MABA) method against mycobacterium tuberculosis H37Rv strain provided important information about activity against these strains. The structure activities of the synthesized compounds were also discussed. Compounds 3a, 3c, 3d, 3f and 3g show good argument with the different substituent attached to the phenyl ring.

Drug-resistant microorganisms are a serious problem, particularly when more strains become immune to different antimicrobials. Antibiotic resistance has now developed in several microbes. Therefore, it is crucial to build new medications that are still efficient. The amount of funding that is often available for such progress is lower than what is necessary. Kydia calycina is a Malvaceae flowering plant used in traditional Indian medicine to cure several diseases, including infections. The goal of this study was to determine whether K. Calycina has antifungal and antibacterial properties. Infections are caused by the profusion of microbes in the environment; thus, plant products and active chemicals are employed to assess the antimicrobial property of the extracts and the inhibition zone of each extract on a range of bacterial and fungal strains. The results showed that when it was applied to the species that were studied, there was a considerable decrease in the growth of bacteria. The plant was subjected to a phytochemical analysis, which was completed. This plant may be employed in the quest for bioactive natural substances that might be used as leads in the creation of pharmaceuticals. The antimicrobial mechanism of action was investigated by molecular docking, and it was determined that Hibiscoquinone B and Hibiscone C showed both antibacterial and antifungal activity.

In this work, the multifunctional potential of four 3-acetylcoumarin derivatives was studied. The derivatives were significantly active against bacteria Staphylococcus aureus, Pseudomonas aeoginosa and fungal strain Candida albicans. The results of antioxidant activity assays were promising when compared to ascorbic acid. The in vitro anticancer activity was carried out using MTT assay on human cancer cell line COLO-205 and 3ACDT showed commendable antiproliferative activity along with appreciable tumor selectivity with distinct selectivity index. Moreover, ADMET properties of the compounds were determined using the pKCSM and SwissADME online tools and all compounds were found with good pharmacokinetic profile. Hence, from the obtained results from all the 3-acetylcoumarin derivatives, 3ACDT exhibited good therapeutical potential and can be optimized for lead development.

A series of benzofuran derivatives compounds have been designed and synthesized. Here, Benzofuran linked with pyridinone compounds is reported. The desired compounds were prepared by using 2-nitrosalisaldehydnitrile (1). After, this is treated with chloroacetone, which results in the formation of 1-(3-amino-5-nitro-1-benzofuran-2-yl) ethanone (2). Later the 3a-b is produced by a reaction of acetylation and benzylation on compound 2 respectively. The alkylation of compounds 4a-b react with sodium hydroxide, we get new pyridinone compounds. All the synthesized compounds were characterized by IR, 1H NMR, and GCM. Further, these have been screened for their antimicrobial, and antioxidant activity. Along with this activity reference we design drug discovery of Molecular docking study by using different computational software.

2-pyridyl [3H]-quinazolin-4-one derivatives fused or substituted with different oxygen or nitrogen heterocycle moieties as potential anti-tumor and anti-microbial agents were prepared, characterized and biologically screened. The synthesis process started from 5-bromo-2-[pyridin-4-ylcarbonyl]amino]benzoic acid which was converted to the crucial building block 6-Bromo-2-(pyridin-4-yl)quinazolin-4(3H)-one via two alternative routes. Compound 3 underwent halogenation reaction POCl3 and PCl5 to afford compound 6-Bromo-4-chloro-2-(pyridin-4-yl)quinazoline 4. The novel cyclized products 5a,b-10 were subsequently prepared. Some of the newly synthesized compounds 5a, 5b, 6, 7, 8, 9 and 10 were screened for their antiproliferative and antimicrobial activities against various eukaryotic and prokaryotic cells. Compound 9 showed selective antibacterial activity against Gram-positive bacteria S. aureus (IZ = 26 mm, MIC = 256 µg/ml) and may serve as a good candidate for further developmental studies.

A simple and efficient method for the synthesis of fifteen novel ketene dithioacetals (2-(6-amino5-cyano-4-aryl-4H-1,3-dithiin-2-ylidene) malononitrile) via a one-pot three-component reaction of activated methylene group malononitrile with carbon disulfide in the presence of arylidene malononitriles were reported. The effects of LiOH.H₂O as a base at different concentrations have been investigated and can provide products in good yields at 40-50ºC temperature (54-89%). All the synthesized ketene dithioacetals compounds (MCB1-MCB15) were checked for favorable pharmacokinetic param¬eters along with toxicities which are based on drug-likeness explained by Lipinski’s rule of five by Med chem designer software correlated with that of pkCSM online tool. Explorations of synthesized ketene dithioacetals compounds for the antimicrobial study were found to be effective towards Staphylococcus aureus (MCB5 and MCB13) with a zone of inhibition at 26mm and 22mm which is compared to that of standard ciprofloxacin (26mm). This made our study to explore the inhibition mechanism with the help of molecular docking studies with possible binding energies (-6.4 to -8.9 kJ/mol) by pyrx 0.8 software to represent a good prediction of interactions between the ligand and protein (2XCT). Further evaluation of druggability and ADMET predictions compounds MCB5 and MCB13 were found to be effective. Based on the in-vitro and in-silico studies a series of ketene dithioacetals compounds may be helpful for further studying SAR and designing more potent antimicrobials.

Plant-mediated green synthesis of metallic nanoparticles (NPs) has become the most deserving alternative to chemical synthesis as this process is economical and energy-efficient, and environmentally benign. For the last twenty to thirty years, different plant sources are being utilized for the fabrication of green NPs, and few of them have used the extract of Phoenix Dactylifera L. as reducing, capping, or stabilizing agents. This review provides a detailed outline of the extraction method from various parts of dates and their synthesis with different metal salts using these extracts. The applied techniques of characterization and application of these nanoparticles have also been thoroughly discussed. The phytochemicals present in the extract were responsible for reducing the metals. Except for a few, all the investigations reported the spherical NPs but have variations in their size. These NPs have high prospects in applications such as antimicrobial, anticancer, antioxidant, and catalytic activities. This work may lead the path for additional advancement in this field, and researchers may take up the future work for the large scale production of NPs and their application using date extracts.

A sequence of pyrano[2, 3-c]pyrazoles was constructed through promoting an eco-friendly, green, and efficient approach. M1-M25 derivatives were developed by a base-catalyzed one-pot reaction involving application of hydrazine hydrate 96%, β-keto ester as ethyl acetoacetate or diethyl malonate, aryl/heteroaryl aldehyde or isatin, and enolizable active methylene compounds with isolation of unexpected compound M2. Further on, intramolecular cyclization of compounds M10, M13 with formic acid, acetic anhydride, and formamide leads to the corresponding pyrimidine derivatives M26-M31. Afterwards, the antimicrobial activity of the compounds was evaluated and fortunately, the vast majority of the compounds showed outstanding anti-bacterial results. Besides, the potential mode of action of the synthesized compounds was determined by employing a molecular-docking study against penicillin-binding protein implicated in anti-bacterial action. Compound M21 was one of the most promising anti-bacterial agents with potential binding affinity against the penicillin-binding protein. This study shed light on novel compounds for further antimicrobial drug development.