COVID-19 pandemic has poses urgent health challenge, and this project aims to identify potential inhibitors to combat this virus. We screened 198 bioactive compounds from five selected medicinal plants previously reported to be antiviral against SARS-CoV-2 protease and two co-receptors followed by molecular dynamics simulations. From the screened compounds, Astragalin demonstrated very strong molecular interactions with the molecular docking binding energies −8.5, −8.0, −7.6 kcal/mol for 6LU7, 6LZG, and 6VXX proteins of SARS-CoV-2, respectively. Hydrogen bonding interaction with the active site catalytic residue HIS-41 or CYS-145 of the main protease SARS-CoV-2 was observed. Binding free energies (ΔG_bind) from MM-GBSA after 50 ns MD simulations showed that Astragalin has the highest energy of −33.00 and −34.89 kcal/mol in complex with the main protease and spike glycoprotein of SARS-CoV-2, respectively. The study identifies Astragalin as a better inhibitor for the inactivation of COVID-19 and should be pursued as a potential drug candidate for this virus.

Several synthesized ruthenium(II) complexes, which are used as metallo-drug agents for cancer treatment, have fallen short of meeting expectations. In our continued efforts to search for potential anticancer drug agents for specific biological targets through rational design, this paper reports a facile, one-pot synthesis procedure, along with the photophysical and electro-redox properties, of three newly designed mixed-ligand ruthenium(II) complexes. These complexes contain triphenylphosphine (PPh₃), 4-imidazole acrylic acid (mza), and either functionalized or unfunctionalized polypyridines, specifically 2,2′-bipyridine-4.4′-dicarboxylic acid (Hbpy), 1,10-phenanthroline-5,6-dione (ptd), and 2,2′-bipyridine (bpy). The complexes are formulated as follows: V2 = [RuCl₂(PPh₃)bpy(mza)·3H₂O], W = [RuCl₂(PPh₃)Hbpy(mza)·H₂O] and X = [RuCl₂(PPh₃)ptd(mza)·3H₂O]. The complexes were characterized by elemental analysis, Fourier-Transform infrared spectroscopy (FT-IR), ultraviolet–visible spectroscopy (UV-vis), photoluminescence (PL), ¹H, ¹³C, ³¹P nuclear magnetic resonance (NMR) spectroscopy, and mass spectrometry (MS). The UV-vis absorption spectra, showed a broad and intense metal-to-ligand charge transfer (MLCT) band with a strong emission intensity ratio near infra-red. The maximum absorbance wavelengths λ_max were observed at 415–530 nm (ε ≈ 1.030 × 10³ M⁻¹ cm⁻¹) and λ_em 730–640 nm respectively. The structure–activity relationships relate to a set of voltage-current data, with ligand-based electrochemical redox processes occuring at the Ru(III/II) redox range of +1.15 and –0.82 V. Density functional theory (DFT), molecular docking, and pharmacokinetic calculations confirm that complexes V2, W and X exhibit superior and strong binding interactions and biological inhibition trafficking involving ERα +, WT EGFR, and ALK receptors compared to standard drugs such as Crizotinib, Doxorubicin, Gemcitabine and Lorlatinib. However, the high molecular weights and poor lypophilicity of the complexes hinder their ability to cross the blood–brain barrier (BBB), thus limiting their utility for central nervous system (CNS) targets. This study primarily focuses on the synthesis, characterization, and theoretical evaluation of complexes V2, W and X for their potential anticancer properties, which is useful in the discovery of new materials for drug design. No complementary in-vitro wet laboratory tests for anticancer or other biological methods of analysis were conducted, as they were outside the scope of the present study.

As part of our investigations to support the medicinal potential of Pontederia crassipes , an invasive water hyacinth plant, through the isolation of bioactive phytochemicals, we report the isolation and structural elucidation of two novel tetralin‐pentacyclic triterpenoid conjugates, designated Crassipeloyd A (A1‐10T) and Crassipeloyd B (WH‐E2), from the ethyl acetate fraction. Structurally, these compounds align more closely with pentacyclic friedelane‐type frameworks than with oleananes. Their structures were unambiguously elucidated using IR, ¹ H, ¹³ C, and HSQC NMR spectroscopy, alongside mass spectrometry. To explore their therapeutic relevance, we performed computational predictions of pharmacokinetics and HIV‐1 inhibitory activity using density functional theory (DFT)–optimized structures and molecular docking simulations. The HIV‐1 inhibitory profiles were conducted based on the structure–activity relationships of typical tetralin and pentacyclic triterpenoid derivatives. The in silico assessment predicted that compound A1‐10T exhibited the strongest binding affinity to HIV integrase (−8.5 kcal/mol), closely followed by WH‐E2 (−8.1 kcal/mol). These values compared favorably with reference inhibitors dolutegravir (−7.3 kcal/mol) and ritonavir (−7.0 kcal/mol). Meanwhile, ADMET modeling further suggested acceptable pharmacokinetic properties and low predicted systemic toxicity. These findings highlight A1‐10T and WH‐E2 as promising scaffolds with computationally predicted HIV‐1 inhibition. Importantly, the results represent theoretical models rather than experimental confirmation, warranting further experimental investigation into their potential use in treating HIV‐1 conditions and safety.