The ethyl acetate fraction of Bougainvillea 'Scarlett O'Hara' cultivated in Egypt did not receive enough attention in phytochemical and biological studies. This inspired the authors to investigate the phytochemicals of this fraction for the first time using UPLC-ESI-MS/MS in negative and positive ionization modes to understand the distribution of the major secondary metabolites. The analysis revealed the tentative identification of fifty-seven compounds. The detected metabolites belonged to numerous chemical classes including seven organic acids, fourteen phenolic compounds, one betacyanin, seven anthocyanins, ten flavonoids, three saponins, six tannins, four cyclic tetrapyrolic derivatives and five miscellaneous. The LC-ESI-MS methodology in negative ionization mode was the most appropriate to detect the group of saponins (22.17%), flavonoids (14.27%), free organic (12.35%) and phenolic acid derivatives (14%). It can be seen that the highest ionization rate produced for cyclic tetrapyrolic derivatives (56.41%), anthocyanins (18.8%) and tannins (3.2%) in the positive mode chromatogram.

For many decades, natural resources have traditionally been employed in skin care. Here, we explored the phytochemical profile of the aqueous and ethanolic leaf extracts of Cupressus arizonica Greene and assessed their antioxidant, antiaging and antibacterial activities in vitro. Liquid chromatography–mass spectrometry (LC-MS/MS) analysis led to the tentative identification of 67 compounds consisting mainly of phenolic and fatty acids, diterpene acids, proanthocyanidins and flavonoid and biflavonoid glycosides. The aqueous extract demonstrated substantial in vitro antioxidant potential at FRAP and DPPH assays and inhibited the four target enzymes (collagenase, elastase, tyrosinase, and hyaluronidase) engaged in skin remodeling and aging with IC₅₀ values close to those of the standard drugs. Moreover, the aqueous extract at 25 mg/mL suppressed biofilm formation by Pseudomonas aeruginosa, a bacterial pathogen causing common skin manifestations, and decreased its swarming and swimming motilities. In conclusion, C. arizonica leaves can be considered a promising candidate for potential application in skin aging.

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2), the causative agent of Coronavirus Disease 2019 (COVID-19), has seriously threatened global health. Alongside the approved vaccines, the discovery of prospective anti-COVID-19 drugs has been progressively targeted. Essential oils (EOs) provide a rich source of compounds with valuable antiviral activities that may contribute as effective agents against COVID-19. In this study, the EO of Agathus robusta bark was investigated for its chemical composition and its antiviral activity against SARS-CoV2. Overall, 26 constituents were identified by gas chromatography-mass spectrometry (GC-MS) analysis. α-Pinene, tricyclene, α-terpineol, limonene, d-camphene, trans-pinocarveol, α-phellandren-8-ol, L-β-pinene and borneol were the major components. In silico docking of these constituents against viral key enzymes, spike receptor-binding domain (RBD), main protease (Mpro) and RNA-dependent RNA polymerase (RdRp), using Molecular Operating Environment (MOE) software revealed good binding affinities of the components to the active site of the selected targets, especially, the RBD. In Vitro antiviral MTT and cytopathic effect inhibition assays demonstrated a promising anti SARS-CoV2 for A. robusta bark EO, with a significant selectivity index of 17.5. The results suggested using this EO or its individual components for the protection against or treatment of COVID-19.

Column chromatography of the light petroleum fraction from the methanolic extract of the stem bark of Salix tetrasperma Roxb. (Salicaceae) resulted in the isolation of beta-sitosterol acetate, friedelin, 3beta-friedelinol, beta-amyrin, beta-sitosterol, beta-sitosterol-O-glucoside in addition to palmitic acid. From the dichloromethane fraction of the leaves, catechol and tremulacin were isolated. Salicin and its derivatives tremuloidin and 2'-O-p-(E)-coumaroyl salicin were isolated from the ethyl acetate fraction of the leaves. The isolated compounds were identified by MS, and 1D NMR (1H and 13C) and 2D NMR (H-H COSY, HSQC, and HMBC) spectral analyses. The total methanolic extract exhibited significant anti-inflammatory activity (rat hind paw oedema). The extract with a content of 120 mg/kg body weight produced 52% inhibition equivalent to the standard diclofenac sodium (54% inhibition). The antioxidant (DPPH free radical scavenging) and analgesic activities, respectively, were also evaluated.

Background: Acute kidney injury (AKI) induced by renal ischemia-reperfusion injury (RIRI) is associated with a high incidence of mortality. Existing therapies are mainly supportive, with no available nephroprotective agent. The purpose of this study is to examine the potential protective effect of Agathis robusta Bark Extract (ARBE) in RIRI. Methods: The chemical composition of ARBE was examined by LC-ESI-MS/MS. Network pharmacology was utilized to identify the RIRI molecular targets that could be aimed at by the identified major components of ARBE. Experimentally validated protein–protein interactions (PPIs) and compound-target networks were constructed using the STRING database and Cytoscape software. Molecular docking studies were employed to assess the interaction of the most relevant ARBE compounds with the hub RIRI-related targets. Furthermore, ARBE was tested in a rat model of RIRI. Results: The phytochemical analysis identified 95 components in ARBE, 37 of which were majors. Network analysis identified 312 molecular targets of RIRI that were associated with ARBE major compounds. Of these 312, the top targets in the experimentally validated PPI network were HSP90, EGFR, and P53. The most relevant compounds based on their peak area and network degree value included narcissoside, isorhamnetin-3-O-glucoside, and syringetin-3-O-glucoside, among others. Docking studies of the most relevant compounds revealed significant interactions with the top RIRI-related targets. In the in vivo RIRI experiments, pretreatment of ARBE improved kidney function and structural changes. ARBE reduced the renal expression of p-NfkB and cleaved caspase-3 by downregulating HSP90 and P53 in rats exposed to RIRI. Conclusion: Taken together, this study revealed the chemical composition of ARBE, depicted the interrelationship of the bioactive ingredients of ARBE with the RIRI-related molecular targets, and validated a nephroprotective effect of ARBE in RIRI.

Plant extracts and their individual components have been used to manage skin aging for several decades. Recently, the discovery of new natural bioactive agents, that not only enhance the skin health but also offer protection against various deleterious factors, such as free radicals, ultraviolet radiation, and microbial infections, has been a potential target by many researchers. The aim of the current work was to investigate the phytochemical profile of an ethanol bark extract from Pseudobombax ellipticum, and to evaluate its antioxidant, antiaging and antibacterial activities in vitro. Molecular docking and molecular dynamics studies were adopted to estimate and confirm the binding affinity of several compounds and explain their binding pattern at the binding sites of four target enzymes associated with skin aging, namely collagenase, elastase, tyrosinase, and hyaluronidase. HPLC-MS/MS analysis led to the tentative identification of 35 compounds comprising phenolic acids, and their glycosides, procyanidins and flavonoid glycosides. The extract demonstrated a promising in vitro antioxidant activity in the DPPH and FRAP assays (IC₅₀ 56.45 and 15.34 μg/mL, respectively), and was able to inhibit the aforementioned key enzymes with comparable results to the reference drugs. In addition, the extract (6.25 mg/mL) inhibited the biofilm production of Pseudomonas aeruginosa and diminished the swimming and swarming motilities. The docked compounds revealed appreciable binding energy with the tested enzymes and were stable throughout the molecular dynamic simulations. In view of this data, P. ellipticum bark can be regarded as a good candidate for prospective application in derma-cosmeceutical preparations.