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Inflammation serves as a pivotal defense mechanism orchestrated by the innate immune system to safeguard cellular health against adversities. Nonetheless, dysregulated inflammatory responses can precipitate chronic inflammatory ailments, notably autoimmune disorders. Central to this process are various pathways, with studies highlighting the pivotal role of transcription factors within the nuclear factor-kappa B (NF-κB) signaling pathway in disease onset and progression. This study concentrates on the p50 homodimer protein, a key transcription factor pivotal for the expression of proinflammatory cytokine genes. To explore potential inhibitors of p50, we conducted in silico procedures to investigate fifty-eight unexplored compounds, derived from plants indigenous to the Philippines. Initial screenings for compound feasibility, through drug-likeness analyses, yielded positive outcomes for 34 compounds. Subsequent docking analyses revealed six compounds exhibiting binding energies (ranging from −3.7 to −4.2 kcal/mol) akin to or lower than the positive control, dexamethasone (−3.7 kcal/mol). These compounds include eudesm-11-en-4α-O-β-D-3-tigoyloxy-6-deoxy-glucopyranoside, wadeiol, grandiflorolide, eudesm-11-en-4α-O-β-D-3-senecioyloxy-6-deoxyglucopyranoside, α-pinene-7β-O-β-D-2- acetylglucopyranoside, and (2aβ,3α,5aβ,6β,7α,8aα)-6-[2-(3-furanyl)ethyl]-2a,3,4,5,5a,6,7,8,8a,8b- decahydro-2a,3-dihydroxy-6,7,8b-trimethyl-2H-naphtho[1-8-bc]furan-2-one. Interaction analyses revealed a common engagement of amino acid residues within the p50 DNA binding pocket, notably Arg57, Tyr60, Glu63, Lys244, Ala245, Pro246, Lys275, Arg308, Gln309, and Phe310, through hydrogen bonding, van der Waals forces, alkyl, and pi–alkyl interactions. Pharmacophore analysis underscored aromatic rings, hydroxyl, methyl, and methylene groups as pivotal for non-covalent interactions with p50. Additionally, root mean square fluctuation (RMSF) analysis demonstrated minimal residue fluctuations in p50 upon ligand binding compared to the ligand-free protein structure. In conclusion, the six shortlisted compounds exhibiting comparable binding affinities with dexamethasone hold promise as potential anti-inflammatory agents targeting the NF-κB p50 homodimer. [ABSTRACT FROM AUTHOR]

During the COVID-19 (coronavirus disease 2019) outbreak, many people were infected, and the symptoms may persist for several weeks or months for recovering patients. This is also known as "long COVID" and includes symptoms such as fatigue, joint pain, muscle pain, et cetera. The COVID-19 virus may trigger hyper-inflammation associated with cytokine levels in the body. COVID-19 can trigger inflammation in the joints, which can lead to osteoarthritis (OA), while long-term COVID-19 symptoms may lead to joint damage and other inflammation problems. According to several studies, sesame has potent anti-inflammatory properties due to its major constituent, sesamin. This study examined sesamin's anti-inflammatory, anti-osteoarthritis, and anti-COVID-19 effects. Moreover, in vivo and in vitro assays were used to determine sesamin's anti-inflammatory activity against the RAW264.7 and SW1353 cell lines. Sesamin had a dose-dependent effect (20 mg/kg) in a monoiodoacetic acid (MIA)-induced osteoarthritis rat model. Sesamin reduced paw swelling and joint discomfort. In addition, the findings indicated that sesamin suppressed the expression of iNOS (inducible nitric oxide synthase) and COX-2 (cyclooxygenase-2) in the RAW264.7 cell line within the concentration range of 6.25–50 μM. Furthermore, sesamin also had a suppressive effect on MMP (matrix metalloproteinase) expression in chondrocytes and the SW1353 cell line within the same concentration range of 6.25–50 μM. To examine the anti-viral activity, an in silico analysis was performed to evaluate sesamin's binding affinity with SARS-CoV-2 RdRp (severe acute respiratory syndrome coronavirus 2 RNA-dependent RNA polymerase) and human ACE2 (angiotensin-converting enzyme 2). Compared to the controls, sesamin exhibited strong binding affinities towards SARS-CoV-2 RdRp and human ACE2. Furthermore, sesamin had a higher binding affinity for the ACE2 target protein. This study suggests that sesamin shows potential anti-SARS-CoV-2 activity for drug development. [ABSTRACT FROM AUTHOR]

• Houttuynia cordata leaves can stimulate microbial fuel cell (MFC) performance with PD amplification ratio 1.76. • Cyclic voltammetry scanning of H. cordata leaf extracts increased PD amplification 15%. • Quercitrin has a promising inhibition of SARS-CoV-2 RdRp (-6.6 kcal/mol). • Quercitrin with electron-shuttling characteristics could be a crucial factor in antiviral drug development. Traditional herbal medicines usually contain electron shuttle (ES)-like structures compounds which are potential candidates for antiviral compounds selection. Houttuynia cordata is applied as a biomaterial to decipher its potential applications in bioenergy extraction in microbial fuel cells (MFCs) and anti-COVID-19 via molecular docking evaluation. H. cordata leaves extracts by water and 60% ethanol solvent were analyzed for total polyphenols, antioxidant activity, cyclic voltammetry (CV), and MFCs. The bioactive compounds of H. cordata leaves extracts were assayed via LC/MS analysis. Identification of the marker substances for potential antiviral activity using a molecular docking model was provided. 60% ethanol extract exhibits the highest total polyphenols and antioxidant activity compared with water extracts. Bioenergy extraction in MFCs showed that 60% ethanol extracts could give 1.76-fold more power generation compared to the blank. Flavonoids and their sugar-to-glycan ratios increased after CV scanning and they are expected to be effective ES substances. Quercitrin, from the H. cordata extract that shares an ES-like structure, was found to exhibit strong binding affinities towards ACE2 and RdRp. This indicated the potential of H. cordata leaves as a promising antiviral herb. [Display omitted] [ABSTRACT FROM AUTHOR]

To bridge western and traditional Chinese medicine, research in Chinese medicinal herbs has become an increasing trend for discovering new effective antiviral drugs. In addition, this pioneer study disclosed that synergistic interactions of electron-mediating contents in herbal medicines through electrochemical catalysis of electron shuttles could trigger effective disease treatment via electron transport stimulation as the platform of microbial fuel cells (MFCs) indicated. Hence, this study first attempted to decipher the bioenergy-assisted action of R. palmatum L. for antiviral assessment. Several processing methods can be performed to maximize phytoconstituent extraction and efficiency that can influence the chemical profile and bioactivity of herbal samples. To generate a comparative analysis, R. palmatum L. roots are subjected to several processing methods and are evaluated through phytochemical screening, antioxidant activity, high-performance liquid chromatography analysis, and dual-chambered-MFCs for bioenergy production. Molecular docking analysis of marker substances was also employed to establish the potential of R. palmatum L. for antiviral drug development. Ethanol extracts are revealed to be toxic for MFCs despite having increased phenolic compounds. Overall, vinegar-processed Rheum palmatum water extracts exhibited the highest bioenergy-stimulating capabilities and antioxidant activity. Furthermore, rhein from the same extract was found to exhibit strong binding affinities towards Flaviviridate viruses and can potentially inhibit NS5B polymerase from the Hepatitis C Virus. This study clearly suggests the potential of R. palmatum L. roots as a promising herb for antiviral drug development. This work also provided a novel protocol for prescreening candidate species for antiviral drug development. [Display omitted] • Traditional Chinese medicinal processing could enhance herb's therapeutic effects. • Vinegar processed Rheum palmatum L. shows the most bioenergy-stimulating potential. • Rhein is a promising antiviral candidate against the Hepatitis C virus. • Microbial fuel cells can screen herbs for antiviral drug development applications. [ABSTRACT FROM AUTHOR]