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Transforming growth factor β1 (TGF‐β) is a cytokine with pleiotropic biological functions. Recently, its signaling pathway has been highlighted for its implicative paradoxical roles in prostate cancer (PCa). Suppressing downstream effects of this pathway by interfering with receptor complex formation through inhibition of the TGF‐β1 leads to its antitumor effects, illuminating the TGF‐β1 as a viable therapeutic target for PCa. Our compound library—established by a literature‐based approach that identified phytochemicals with published evidence against the TGF‐β1—was screened by employing molecular docking, density functional theory (DFT), and molecular dynamic (MD) simulations to identify TGF‐β1 inhibitors. Eight of the 24 phytochemicals docked from our compound library had a good binding affinity (ranging from −11.7 to −10 kcal/mol) to the TGF‐β1 (PDB: 1PY5). The phytochemicals displayed good stability and reactivity as revealed by the DFT analysis and a desirable pharmacokinetic profile. The top four phytochemical complexes with high binding energies maintained stability throughout the 100 ns simulation. Qualitative studies on the drug repurposing attributes of bisindolylmaleimide, flavopiridol, baicalin, and gefitinib as inhibitors of TGF‐β1 are recommended; most importantly, suggest further wet‐lab studies to corroborate these phytochemicals—SB 202190, SB 203580, silymarin, and cryptotanshinone—in TGF‐β1 targeted drug development. [ABSTRACT FROM AUTHOR]

The drug resistance challenges in acute myeloid leukemia have been linked the hedgehog (HH) signaling pathway activation by many studies. Furthermore, studies have shown that the components of the HH pathway, including 12‐pass transmembrane receptor Patched (PTCH), the 7‐pass transmembrane signal transduction protein Smoothened (SMO), and all three GLI transcription factors, are expressed in AML. Thus, pharmacological inhibition of SMO in the HH signaling in these cells has anti‐leukemic effects. However, the first SMO inhibitor specific to AML (Glasdegib) has been approved based on improved overall survival rates, but alternative approaches are still required. Thus we employed druglikeness screening, molecular docking, molecular dynamics simulation, non‐equilibrium free energy and in silico pharmacokinetics profiling on bioactive compounds from Vernonia amygdalina against SMO protein target. From 30 bioactive compounds in V. amygdalina, 13 had drug‐like potential, 5 had binding energy between −9.2 to −9.9 kcal/mol. Cryptolepine, neocryptolepine and isocryptolepine with the least BE showed good stability, dynamics over 300 ns of MD run and higher binding affinities via the Jarzynski's identity. Hence, these bioactive compounds may serve as potential drugs for the treatment of acute myeloid leukemia by targeting the SMO protein after wet lab experiments. [ABSTRACT FROM AUTHOR]

In the present work, phytoconstituents from Citrus limon are computationally tested against SARS‐CoV‐2 target protein such as Mpro ‐ (5R82.pdb), Spike ‐ (6YZ5.pdb) &RdRp ‐ (7BTF.pdb) for COVID‐19. Docking was done by glide model, QikProp was performed by in silico ADMET screening & Prime MM‐GB/SA modules were used to define binding energy. When compared with approved COVID‐19 drugs such as Remdesivir, Ritonavir, Lopinavir, and Hydroxychloroquine, plant‐based constituents such as Quercetin, Rutoside, Naringin, Eriocitrin, and Hesperidin. bind with significant G‐scores to the active SARS‐CoV‐2 place. The constituents Rutoside and Eriocitrin were studied in each MD simulation in 100 ns against 3 proteins 5R82.pdb, 6YZ5.pdb and 7BTF.pdb.We performed an assay with significant natural compounds from contacts and in silico results (Rutin, Eriocitrin, Naringin, Hesperidin) using 3CL protease assay kit (B.11529 Omicron variant). This kit contained 3CL inhibitor GC376 as Control. The IC50 value of the test compound was found to be Rutin −17.50 μM, Eriocitrin−37.91 μM, Naringin−39.58 μM, Hesperidine−140.20 μM, the standard inhibitory concentration of GC376 was 38.64 μM. The phytoconstituents showed important interactions with SARS‐CoV‐2 targets, and potential modifications could be beneficial for future development. [ABSTRACT FROM AUTHOR]

Introduction: This research aims to explore the molecular composition, antioxidant capabilities, and antibacterial effects of the essential oils from Tetraclinis articulateata and Juniperus phoenicea. Methods: Essential oils were extracted using hydrodistillation. Gas chromatography combined with mass spectrometry was used to determine the chemical makeup of essential oils. Two methods are used to assess the antioxidant activity of essential oils: the reduction of iron (ferric reducing antioxidant power or frap) and the trapping of the free radical 2,2-Diphenyl-1Picrylhydrazyl (DPPH). The antimicrobial potential of essential oils was assessed using the diffusion method on a solid-state disk in comparison to nine bacterial and seven fungal souches. Results and Discussion: The essential oil yields from Tetraclinis articulata and Juniperus phoenicea are 0.46% ± 0.02% and 0.83% ± 0.05%, respectively. According to CG/SM's chromatographic analyses, the predominant constituent in the essential oil of J. Phoenicea is α-pinene (59.51%), while the main constituents in the essential oil of T. Articulata? are Bornyle acetate (18.91%) and camphor (28.48%). The assessment of antioxidant activities reveals intriguing antioxidant qualities in the essential oils of the species under investigation. T. Articulata essential oils yield the greatest results in the DPPH and FRAP tests, with CI50 values of around 266.9 ± 5.4 μg/mL and EC50 values of 433.16 ± 4.13 μg/mL, respectively. Except for Staphylococcus epidermidis, Staphylococcus aureus BLACT, and Pseudomonas aeroginosa, the two essential oils have demonstrated significant bactericidal activity against all bacterial and fungal souches (MIC <2 mg/mL et MBC <3.5 mg/mL). The inhibiting effect of these oils on bacterial and fungal development raises potential application areas in the food,cosmetic,and pharmaceutical industries. In addition, the current study investigated the potential antifungal, antibacterial, and antioxidant activities of the essential oils from Juniperus phoenicea and Tetraclinis articulate plants via the Glide molecular docking methodology, and most of these constituents were observed to be potent therapeutic agents. [ABSTRACT FROM AUTHOR]

Monkeypox virus (MPV) infection has developed into a re-emerging disease, and despite the potential of tecovirimat and cidofovir drugs, there is currently no conclusive treatment. The treatment's effectiveness and cost challenges motivate us to use In Silico approaches to seek natural compounds as candidate antiviral inhibitors. Using Maestro 11.5 in Schrodinger suite 2018, available natural molecules with validated chemical structures collected from Eximed Laboratory were subjected to molecular docking and ADMET analysis against the highly conserved A42R Profilin-like Protein of Monkeypox Virus Zaire- 96-I-16 (PDB: 4QWO) with resolution of 1.52 Å solved 3D structure. Compared to the FDA-approved Tecovirimat, molecular docking revealed that Salsoline derivatives, Genistein, Semisynthetic derivative of kojic acid, and Naringenin had strengthened affinity (-8.9 to -10 kcal/mol) to 4QWO, and the molecular dynamic's simulation confirmed their high binding stability. In support of these results, the hydrogen bond analysis indicated that the Salsoline derivative had the most robust interaction with the binding pockets of 4QWO among the four molecules. Moreover, the comparative free energy analyses using MM-PBSA revealed an average binding free energy of the complexes of Salsoline derivative, Genistein, Semisynthetic derivative of kojic acid, Naringenin, of -106.418, -46.808, -50.770, and -63.319 kJ/mol, respectively which are lower than -33.855 kJ/mol of the Tecovirimat complex. Interestingly, these results and the ADMET predictions suggest that the four compounds are promising inhibitors of 4QWO, which agrees with previous results showing their antiviral activities against other viruses. [ABSTRACT FROM AUTHOR]

The objective of this study was to explore how watermelon rinds (WMRs) and their derivatives, specifically water-soluble polysaccharides (WMRPs) and hemicellulose (WMRH), as sources of dietary fiber, could enhance the quality of wheat bread. The extraction process yielded 34.4% for WMRP and 8.22% for WMRH. WMR, WMRP, and WMRH exhibited promising functional characteristics and were incorporated separately into wheat flour with low bread-making quality (FLBM) at varying proportions (0.5%, 1%, and 1.5% (w/w)). The volume, texture, and crust and crumb color underwent evaluation and were compared to the control. The findings indicated that incorporating WMR notably enhanced the alveograph profile of the dough, demonstrating a more effective impact than the addition of WMRP and WMRH. Adding WMR, WMRP, and WMRH at a 1% concentration to low-quality wheat flour for bread making increased the deformation work values by 16%, 15%, and 13%, respectively, and raised the P/L ratios by 42%, 36%, and 38%, respectively. Additionally, the assessment of the bread highlighted a substantial enhancement in both volume and texture profile when WMR was added, in contrast to the control bread (made with FLBM). These findings underscore that incorporating 1% WMR into FLBM was the most effective means of improving bread quality based on the results of this study. [ABSTRACT FROM AUTHOR]

We present a new selective Metamaterial Perfect Absorber (MPA) consisting of zinc oxide embedded silver (Ag@ZnO), designed for applications in infrared stealth technology. The numerical simulation included a wide frequency range from 1 to 1000 THz and shows that the design MPA structure presented two absorption peaks at the desired wavelengths of 1.7 µm and 6.5 µm. The absorptivity of both peaks reached approximately 93.1% and 93.5%. The first peak at 1.7 µm decreases the scattering of IR laser beams from the surface of the MPA structure and also lowers the infrared tracks that could direct laser-guided devices to its specific target. On the other hand, the second peak reduces the surface heat wave. The suggested MPA (Ag@ZnO) structure is activated by a plane wave using a full wave vector and a broad frequency domain solution. In the framework of computer simulation technology (CST) Microwave Studio, uses both Finite-Difference-Time-Domain (FDTD) and Finite-Element-Method (FEM) techniques to predict the optical behavior of the proposed MPA structure. Both peaks achieved a high value of absorptivity due to the simultaneous excitation of the electric and magnetic dipole at resonance wavelength. [ABSTRACT FROM AUTHOR]

Detarium microcarpum (Fabaceae) is a medicinal plant from the traditional pharmacopeia of Niger used against gastrointestinal disorders and dysentery. This study was designed to assess the in vitro anti‐shigella, antioxidant activities, and oral acute toxicity of extract root barks of Detarium microcarpum. The crude extracts were prepared by maceration using methanol, ethanol, dichloromethane, water‐ethanol (30/70 v/v), and methanol‐dichloromethane (1/1 v/v). The anti‐shigella activity was performed using the microdilution method coupled with the resazurin‐based assay. The antioxidant activity was evaluated by the DPPH· (2, 2‐diphényl‐1‐picrylhydrazyl), ABTS 2, 2′‐azino‐bis (3‐ethylbenzothiazoline‐6‐sulfonic acid), and H2O2 assays. The oral acute toxicity was assessed following the Organization for Economic Cooperation and Development (OECD) guidelines. The extracts displayed activity against the Shigella boydii with Minimum Inhibitory Concentrations (MICs) from 500 to 1000 μg/mL. The methanolic crude extract of D. microcarpum shows good antioxidant activity with the radicals DPPH· and ABTS with inhibitory concentration 50 (IC50) at 228 and 191 µg/mL, respectively. The lethal dose 50 (LD50) of extract was up to 2000 mg/kg of body weight, and no signs of toxicity were observed. These findings supported the use of Detarium microcarpum in the traditional treatment of gastrointestinal disorders. [ABSTRACT FROM AUTHOR]