Mosquito larvicidal activity of pyrrolidine-2,4-dione derivatives: An investigation against Culex quinquefasciatus and molecular docking studies.

The pyrrolidine-2,4-dione derivatives were used to conduct a larvicidal test on Culex quinquefasciatus larvae of the second instar. Mannich base condensation method was used to synthesis the pyrrolidine-2,4-dione derivatives by grindstone method. The reaction conditions were mild, resulting in high yields. An analysis of the synthesized compounds was carried out using FTIR, 1H NMR, 13C NMR, mass spectrometry, and elemental analysis. Synthesized compounds (1a-h) were evaluated for larvicidal activities. Compound 1e (LD50: 26.06 µg/mL), and 1f (LD50: 26.89 µg/mL), and were notably more active against Culex quinquefasciatus than permethrin (LD50: 26.14 µg/mL). The docking studies also demonstrated that 1e, and 1f are potent larvicides with higher binding energy (-12.6 kcal/mol) than the control in the mosquito odorant binding protein (PDB ID: 3OGN). The larvicidal properties of lead molecules have made them important for use as insecticides.

Nanobased Antibacterial Drug Discovery to Treat Skin Infections of Staphylococcus aureus Using Moringa oleifera-Assisted Zinc Oxide Nanoparticle and Molecular Simulation Study.

In addition to the physical barrier, the epidermis acts as a natural barrier against microbial proliferation. It is prone to bacterial infections on the skin and in the nose, such as Staphylococcus aureus, as well as a variety of other skin illnesses. Green nanomaterial production, which eliminates the use of harmful chemicals while simultaneously reducing time, is gaining popularity in the nanotechnology area. Using the leaf extract of the pharmacologically valuable plant Moringa oleifera, we described a green synthesis of ZnO NPs (zinc oxide nanoparticles). ZnO NPs had a particle size of 201.6 nm and a zeta potential of -56.80 mV, respectively. A novel aminoketone antibacterial medication was synthesized and tested for antibacterial activity using ZnO NPs as a phytocatalyst in this work. This method produces high yields while maintaining efficient and gentle reaction conditions. Moringa oleifera extract can reduce ZnO to ZnO NPs in a straightforward manner. FT-IR, 1H-NMR, 13C-NMR, mass spectra, elemental analysis, and morphological analysis were used to synthesize and describe the antibacterial medicines (1a-1g) and (2a-2g). In addition, antibacterial activity was evaluated against bacteria such as Enterococcus faecalis and Staphylococcus aureus, and compound 1c (63 µg/mL, E. faecalis) and compound 2e (0.12 µg/mL, S. aureus) were found to be very active when compared to other medications. mupirocin is used as a reference. In addition, studies of in silico molecular docking for the bacterial DsbA protein were conducted. The strong molecules 1c (-4.3 kcal/mol) and 2e (-5.1 kcal/mol) exhibit a high binding affinity through hydrogen bonding, according to docking tests.

Corrigendum: Synthesis and Cytotoxic Activity of Novel Indole Derivatives and Their in silico Screening on Spike Glycoprotein of SARS-CoV-2.

[This corrects the article DOI: 10.3389/fmolb.2021.637989.].

Synthesis and Cytotoxic Activity of Novel Indole Derivatives and Their in silico Screening on Spike Glycoprotein of SARS-CoV-2.

This work investigated the interaction of indole with SARS-CoV-2. Indole is widely used as a medical material owing to its astounding biological activities. Indole and its derivatives belong to a significant category of heterocyclic compounds that have been used as a crucial component for several syntheses of medicine. A straightforward one-pot three-component synthesis of indole, coupled with Mannich base derivatives 1a-1j, was synthesized without a catalyst. The products were confirmed by IR, 1H-NMR, 13C-NMR, mass spectra, and elemental analysis. The indole derivatives were tested for cytotoxic activity, using three cancer cell lines and normal cell lines of Human embryonic kidney cell (HEK293), liver cell (LO2), and lung cell (MRC5) by MTT assay using doxorubicin as the standard drug. The result of cytotoxicity indole compound 1c (HepG2, LC50-0.9 µm, MCF-7, LC50-0.55 µm, HeLa, LC50-0.50 µm) was found to have high activity compared with other compounds used for the same purpose. The synthesized derivatives have revealed their safety by exhibiting significantly less cytotoxicity against the normal cell line (HEK-293), (LO2), and (MRC5) with IC50 > 100 µg/ml. Besides, we report an in silico study with spike glycoprotein (SARS-CoV-2-S). The selective molecules of compound 1c exhibited the highest docking score -2.808 (kcal/mol) compared to other compounds. This research work was successful in synthesizing a few compounds with potential as anticancer agents. Furthermore, we have tried to emphasize the anticipated role of indole scaffolds in designing and discovering the much-awaited anti-SARS CoV-2 therapy by exploring the research articles depicting indole moieties as targeting SARS CoV-2 coronavirus.

Synthesis and Characterization of a Minophosphonate Containing Chitosan Polymer Derivatives: Investigations of Cytotoxic Activity and in Silico Study of SARS-CoV-19.

Chitosan is broadly used as a biological material since of its excellent biological activities. This work describes investigations of chitosan interaction with SARS-CoV-2, which is occupied by human respiratory epithelial cells through communication with the human angiotension-converting enzyme II (ACE2). The ß-chitosan derivatives are synthesized and characterized by FT-IR, nuclear magnetic resonance (1H and 13C NMR), mass spectrometry, X-ray diffraction, TGA, DSC, and elemental analysis. The ß-chitosan derivatives were screened for cytotoxic activity against the HepG2 and MCF-7 (breast) cancer cell lines. Compound 1h (GI50 0.02 µM) is moderately active against the HepG2 cancer cell line, and Compound 1c is highly active (GI50 0.01 µM) against the MCF-7 cancer cell line. In addition, chitosan derivatives (1a-1j) docking against the SARS coronavirus are found by in-silico docking analysis. The findings show that compound 1c exhibits notable inhibition ability compared with other compounds, with a binding energy value of -7.9 kcal/mol. Based on the molecular docking results, the chitosan analog is proposed to be an alternative antiviral agent for SARS-CoV2.

Correction: Gobinath, P., et al. Grindstone Chemistry: Design, One-Pot Synthesis, and Promising Anticancer Activity of Spiro[acridine-9,2'-indoline]-1,3,8-trione Derivatives against the MCF-7 Cancer Cell Line. Molecules 2020, 25, 5862.

In the original article [...].

New Chitosan Polymer Scaffold Schiff Bases as Potential Cytotoxic Activity: Synthesis, Molecular Docking, and Physiochemical Characterization.

In this work, we synthesize the sulfonated Schiff bases of the chitosan derivatives 2a-2j without the use of a catalyst in two moderately straightforward steps with good yield within a short reaction time. The morphology and chemical structure of chitosan derivatives were investigated using FT-IR, NMR (1H-13C), XRD, and SEM. Furthermore, our chitosan derivatives were tested for their anticancer activity against the MCF-7 cancer cell line, and doxorubicin was used as a standard. In addition, the normal cell lines of the breast cancer cell MCF-10A, and of the lung cell MRC-5 were tested. Compound 2 h, with a GI50 value of 0.02 µM for MCF-7, is highly active compared with the standard doxorubicin and other compounds. The synthesized compounds 2a-2j exhibit low cytotoxicity, with IC50 > 100 µg/ml, against normal cell lines MCF-10A, MRC-5. We also provide the results of an in-silico study involving the Methoxsalen protein (1Z11). Compound 2h exhibits a higher binding affinity for 1Z11 protein (-5.9 kcal/mol) and a lower binding affinity for Doxorubicin (-5.3 kcal/mol) than certain other compounds. As a result of the aforementioned findings, the use of compound 2h has an anticancer drug will be researched in the future.

Antioxidant Activity of Telmisartan-Cu(II) Nanoparticles Connected 2-Pyrimidinamine and Their Evaluation of Cytotoxicity Activities.

Copper nanoparticles (Cu-Nps) are one of the promising materials for the advancement of nanoscience and technology. In this work, we synthesized telmisartan copper nanoparticles and 2-pyrimidinamines via Biginelli reaction using telmisartan copper nanoparticles (Cu-Nps) as a reusable catalyst. The synthesis of 2-pyrimidinamine derivatives (1a-c) was achieved in water and under solvent-free condition (Green chemistry approach). Synthesis of 2-pyrimidinamine with telmisartan copper nanoparticle (Cu-Nps-Pyr) unexpected product was also isolated from synthesis of 2-pyrimidinamine preparation. Antioxidant and cytotoxic activities were carried out both in 2-pyrimidinamine (1a-1c) and 2-pyrimidinamine with telmisartan copper nanoparticles (Cu-Nps-Pyr). The synthesized 2-pyrimidinamine derivatives (1a-c) were characterized from FT-IR, 1H and 13C NMR spectroscopy, mass and elemental analyses. The synthesized telmisartan copper nanoparticles (Cu-Nps) were characterized from UV spectroscopy, XRD, SEM, EDX, AFM (atomic force microscopy), profile, waviness, and roughness analyses. Antioxidant activity was screened based on ABTS·+ radical scavenging and linoleic acid peroxidation performance. Cu-Nps-Pyr-1b showed substantial antioxidant (97.2%) activity against ABTS·+ assay and 91.2% activity against AAPH assays compared with Trolox. Cytotoxicity was evaluated using HepG2, HeLa, and MCF-7 cell lines, the Cu-Nps-Pyr-1a is high in toxicities (GI50 = 0.01 µm) against the HeLa cancel cell line compared with doxorubicin. The developed copper NPs with 2-pyrimidinamine (Cu-Nps-Pyr) could provide promising advances as antioxidant activities; this nanocomposition could be considered an anticancer treatment in future investigations.

Synthesis of novel benzopyran-connected pyrimidine and pyrazole derivatives via a green method using Cu(ii)-tyrosinase enzyme catalyst as potential larvicidal, antifeedant activities.

A series of benzopyran-connected pyrimidine (1a-g) and benzopyran-connected pyrazole (2a-i) derivatives were synthesized via Biginelli reaction using a green chemistry approach. Cu(ii)-tyrosinase was used as a catalyst in the synthesis of compounds 1a-g and 2a-ivia the Biginelli reaction. The as-synthesized compounds were characterized by IR, 1H NMR, 13C NMR, mass spectroscopy, and elemental analysis. The as-synthesized compounds were screened for larvicidal and antifeedant activities. The larvicidal activity was evaluated using the mosquito species Culex quinquefasciatus, and the antifeedant activity was evaluated using the fishes of Oreochromis mossambicus. The compounds 2a-i demonstrated lethal effects, killing 50% of second instar mosquito larvae when their LD50 values were 44.17, 34.96, 45.29, 45.28, 75.96, and 28.99 µg mL-1, respectively. Molecular docking studies were used for analysis based on the binding ability of an odorant binding protein (OBP) of Culex quinquefasciatus with compound 2h (binding energy = -6.12 kcal mol-1) and compound 1g (binding energy = -5.79 kcal mol-1). Therefore, the proposed target compounds were synthesized via a green method using Cu(ii)-enzyme as a catalyst to give high yield (94%). In biological screening, benzopyran-connected pyrazole (2h) was highly active compared with benzopyran-connected pyrimidine (1a-g) series in terms of larivicidal activity.