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Background: Cancer remains the leading cause of death globally, with breast cancer being the foremost cause among women and lung cancer ranking second for both women and men. Objectives: This study aimed to identify the metabolomic content of Coleus amboinicus leaves and evaluate their anticancer activities against breast and lung cancer cells, thereby providing insights into potential alternative treatments for these cancers and initiating research on active isolates from C. amboinicus leaves. Methods: The research methodology involved maceration using ethanol, followed by multistage partitioning with solvents n-hexane, chloroform, and ethyl acetate. Phytochemical screening was performed using standard reagents to detect the presence of alkaloids, phenolics, polyphenols, flavonoids, steroids/triterpenoids, and saponins. Metabolomic profiling was conducted using LC/HRMS, and the anticancer activities against lung cancer cells (A549) and breast cancer cells (MCF-7) were assessed using the MTT assay. Results: The results showed that the C. amboinicus extract contains various secondary metabolite groups such as alkaloids, phenolics and polyphenols, flavonoids, steroids, triterpenoids, and saponins. Conclusions: The diverse metabolomic profile of the C. amboinicus leaf extract demonstrated potential activity against cancer, as evidenced by in vitro tests on lung (A549) and breast (MCF-7) cancer cells. C. amboinicus leaf extract shows promise as an active ingredient in the prevention and alternative natural treatment of lung and breast cancer. Further research and testing, both in vivo and clinically, are warranted.

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Based on density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, a novel series of D-π-A-A porphyrin sensitizers adsorbed on the TiO2 cluster has been investigated. The D-π-A-A configurations contained a donor of iminodibenzyl, π-linker of Zn-porphyrin, and two kinds of auxiliary acceptors (labeled as BT and TP), as well as five types of anchoring groups. The ground-state geometries, electronics, optics, and charge transfer properties of all free dyes including injection driving force (ΔGinj), regeneration energy (ΔGreg), and light-harvesting efficiency (LHE) were calculated. Additionally, reorganization energy (λtotal), electron affinity (EA), and ionization potential (IP) were also reported to confirm the transport properties of the designed dye. Furthermore, the interfacial system of dye@(TiO2)48 was further discussed to reveal the complexation energy of the system by considering the adsorption energy (Eads) between dyes and (TiO2)48. The results showed that the insertion of different auxiliary acceptors in the D-π-A-A motif and variations in the anchoring groups resulted in red-shift absorption along with the increase in photovoltaic properties. These results suggested that BT with the rhodanine-3-acetic acid group (BT4) and BT with 2-(1,1-dicyanomethylene)rhodanine group (BT5) and TP with the same rhodanine-3-acetic acid and 2-(1,1-dicyanomethylene)rhodanine groups (TP4 and TP5) had shown better properties among other candidates for DSSCs. BT4-BT5 and TP4-TP5 had pronounce effect on optical and charge transfer properties by showing small HOMO-LUMO gaps, red-shifted spectra (λmax), greater LHE and ICT characters, and maximum-negative Eads. Thus, our theoretical investigation using these auxiliary moieties can be helpful for the precise structural modifications and design for developing efficient dyes in dye-sensitized solar cells (DSSCs).

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Curcumin analogues were evaluated for COX-2 inhibitory as anti-inflammatory activities. The designed analogues significantly enhance COX-2 selectivity. The three compounds could dock into the active site of COX-2 successfully. The binding energies of -8.2, - 7.6 and -7.5 kcal/mol were obtained for three analogues of curcumin respectively. Molecular docking study revealed the binding orientations of curcumin analogues in the active sites of COX-2 towards the design of potent inhibitors.

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