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The plant Brugmansia suaveolens (Bercht. & Presl) belongs to the family Solanaceae and is endemic to the Malnad region (Shimoga) of the Western Ghats. Traditionally leaf extract has been applied externally to treat cut wounds, pain-killer swellings, scalds, inflammations, skin rashes, and hemorrhoids. The objective is to synthesize silver nanoparticles (AgNPs) conjugated Leaf methanol extract of B. suaveolens analyzed and characterized based on multiple (X-ray diffraction (XRD); Scanning electron microscopy (SEM); Fourier transform infrared (FTIR) spectroscopy and ultraviolet-visible (UV-Vis) spectroscopy) analytical methods. After characterization, the analgesic activity of extract bio-synthesized with silver nanoparticles was evaluated and compared with different concentrations of leaf methanol extract alone. Analgesic activity was examined by writhing and tail-flick testing. Reduction in the writhing and tail withdrawal time after administration of 250 mg/kg b.w./d of leaf methanol extract bio-synthesized with silver nanoparticle is more significant than 250, 500, and 750 mg/kg b.w./d extracts alone and is slightly less significant when compared to the standard drug. This has proved that the bio-synthesized silver nanoparticles may have played a fundamental role as drug delivery vehicles to target tissues more conveniently and efficiently compared to nascent extract. [ABSTRACT FROM AUTHOR]

Phytotherapeutic chemicals help to control, inhibit, or alleviate symptoms of diseased cells. The purpose of this research is to use LC-MS analysis to assess the chemotherapeutic efficacy of plant-derived compounds in inhibiting tumorigenesis. The current study is to evaluate the functionally bioactive phytocompounds of Vitex negundo for anticancer activity and execute an in silico molecular docking assessment of V. negundo. HPLC, LC-MS analysis, and DFT studies were used to evaluate bioactive phytocompounds, Casticin, and Luteolin. Further in-silico molecular docking studies of Casticin and Luteolin were performed against breast cancer targets to study the anticancer activities. Subsequently, these phytochemicals were tested for therapeutic activity through the ADMET evaluation using SwissADME and admetSAR prediction tools. ADMET prediction results revealed that Luteolin and Casticin might have the maximum anticancer activity against the various drug target proteins among all the phytochemicals identified in the LC-MS analysis and further, the significant compounds characterized by LC-MS analysis were subjected to molecular docking analysis to orient the ligand-protein interaction and their binding energy. Further, the chemical stability and chemical reactivity of compounds with optimized structures were ascertained with the DFT study. These results suggested the effectiveness of the pipeline adapted to extract and isolate the phytochemicals with pharmacological significance and targeted activity. [ABSTRACT FROM AUTHOR]

Neisseria gonorrheae, the causative agent of genitourinary infections, has been associated with asymptomatic or recurrent infections and has the potential to form biofilms and induce inflammation and cell transformation. Herein, we aimed to use computational analysis to predict novel associations between chronic inflammation caused by gonorrhea infection and neoplastic transformation. Prioritization and gene enrichment strategies based on virulence and resistance genes utilizing essential genes from the DEG and PANTHER databases, respectively, were performed. Using the STRING database, protein‒protein interaction networks were constructed with 55 nodes of bacterial proteins and 72 nodes of proteins involved in the host immune response. MCODE and cytoHubba were used to identify 12 bacterial hub proteins (murA, murB, murC, murD, murE, purN, purL, thyA, uvrB, kdsB, lpxC, and ftsH) and 19 human hub proteins, of which TNF, STAT3 and AKT1 had high significance. The PPI networks are based on the connectivity degree (K), betweenness centrality (BC), and closeness centrality (CC) values. Hub genes are vital for cell survival and growth, and their significance as potential drug targets is discussed. This computational study provides a comprehensive understanding of inflammation and carcinogenesis pathways that are activated during gonorrhea infection., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

The search for mechanism-based anti-inflammatory therapies is of fundamental importance to avoid undesired off-target effects. Phospholipase A 2 (PLA 2 ) activity is a potential molecular target for anti-inflammatory drugs because it fuels arachidonic acid needed to synthesize inflammation mediators, such as prostaglandins. Herein, we aim to investigate the molecular mechanism by which β-keto amyrin isolated from a methanolic extract of Cryptostegia grandiflora R. Br. Leaves can inhibit inflammation caused by Daboia russellii viper (DR) venom that mainly contains PLA 2 . We found that β-keto amyrin neutralizes DR venom-induced paw-edema in a mouse model. Molecular docking of PLA 2 with β-keto amyrin complex resulted in a higher binding energy score of -8.86 kcal/mol and an inhibition constant of 611.7 nM. Diclofenac had a binding energy of -7.04 kcal/mol and an IC50 value of 620 nM, which predicts a poorer binding interaction than β-keto amyrin. The higher conformational stability of β-keto amyrin interaction compared to diclofenac is confirmed by molecular dynamics simulation. β-keto amyrin isolated from C. grandiflora inhibits the PLA 2 activity contained in Daboia russellii viper venom. The anti-inflammatory property of β-keto amyrin is due to its direct binding into the active site of PLA 2 , thus inhibiting its enzyme activity., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

A series of metal(II) complexes ( M =Co (II), Ni(II) and Cu(II)) supported by Schiff base ligand ( L =( E )- N '-((6-hydroxybenzo[ d ]oxazol-5-yl)methylene)isonicotinohydrazide) has been designed and developed from condensation of 6-hydroxybenzo[ d ]oxazole-5-carbaldehyde and isoniazid. The ligand (H 2 L) and its metal(II) complexes were structurally characterized utilizing a variety of physicochemical and spectroscopic approaches. The study shows that Schiff bases (H 2 L) act as monobasic tridentate ONO ligand and conform to octahedral geometry according to the general formula [M(HL) 2 ]. Furthermore, the interaction of these complexes with CT-DNA was investigated at pH = 7.2, utilizing UV-visible absorption, and viscosity measurement. In order to determine the mechanism of binding of the metal(II) complexes to the B-DNA dodecamer, docking studies were conducted using an AutoDock Vina 1.2.0 tool. The photo induced cleavage reveals that the ligand ( H 2 L ) and its complexes have UV-visible photo nuclease properties against pUC19 DNA by agarose gel electrophoresis technique. Studies showed that the complexes evaluated firmly bind to CT-DNA via intercalative mode and provides a distinctive pattern of DNA binding.