The objective of this present study is to focus on the in silico study to screen for an alternative drug that can block the activity of the angiotensin converting enzyme 2 (ACE2) as a receptor for SARS-CoV-2, potential therapeutic target of the COVID-19 virus using natural compounds (Isothymol, Thymol, Limonene, P-cymene and γ-terpinene) derived from the essential oil of the antiviral and antimicrobial plant Ammoides verticillata (Desf.) Briq. which is located in the occidental Algeria areas. This study reveals that Isothymol, a major component of this plant, gives the best docking scores, compared to, the co-crystallized inhibitor β-D-mannose of the enzyme ACE2, to Captropil drug as good ACE2 inhibitor and to Chloroquine antiviral drug also involved in other mechanisms as inhibition of ACE2 cellular receptor. In silico (ADME), drug-likeness, PASS & P450 site of metabolism prediction, pharmacophore Mapper showed that the compound Isothymol has give a good tests results compared to the β-D-mannose co-crystallized inhibitor, to Captopril and Chloroquine drugs. Also the other natural compounds gave good results. The Molecular Dynamics Simulation study showed good result for the Isotymol- ACE2 docked complex. This study revealed for the first time that Isothymol is a functional inhibitor of angiotensin converting enzyme 2 activity and the components of essential oils Ammoides verticillata can be used as a potential inhibitors to the ACE2 receptor of SARS-CoV-2.

This study is based on a ruderal species: Malva subovata = Lavatera maritima which should normally grow in the littoral, under maritime influence. Its presence in the matorrals is highlighted for the first time. as it has been found far from its natural habitat. The comparison of the different biological and morphological spectra shows the importance of the therophytes that confirms the phenomenon of degradation. This degradation shows a depletion of the floristic procession, especially concerning sylvatic species which have given way to ephemeral therophytes and chamæphytes. Despite the presence of a shrubby layer, it is no longer a question of a forest ecosystem but of a pre-forest ecosystem. To better understand the characteristics of this Malvaceae in terms of resistance and adaptation in matorrals, we often use the phytomass of all anthropozoic formations and more specifically the phytomass of the species that characterize this group. In our case, this is Malva subovata. The results of the morphometric study constitute a basic element for the evaluation of the adaptive potential of our Lavatère against the degradation factors.

In this paper, we present an analytical formalism for computing triple and fourfold differential cross sections for the single ionization by proton impact of atoms as well as oriented and randomly oriented molecules. To improve the accuracy of the standard one Coulomb wave model, we incorporate the Salin factor, which provides a better approximation for the electron’s transition to the continuum. Although demonstrated for proton impact, the formalism is generalizable to other light ions. Its mathematical structure is designed to be both simple and practical, facilitating straightforward implementation and high computational efficiency, making it ideal for large-scale simulations. We validate the formalism by comparing the double differential cross sections for the ionization of water molecules with existing experimental data, demonstrating close agreement.

Introduction: The global rise in antimicrobial resistance demands innovative therapeutic approaches. This study investigates novel 2-Aryl-9-chloro-5,6,7,8-tetrahydrothieno[3,2-b]quinoline derivatives (2a-e) as potential dual-action agents, targeting both pathogenic microorganisms and the phospholipase C-γ (PLC-γ) signaling pathway implicated in inflammatory responses. Method: Five derivatives were synthesized through a single-step POCl3-catalyzed cyclocondensation of thiophene carboxylic acids with cyclohexanone, yielding 55-71% of purified products. Antimicrobial efficacy was evaluated against Gram-positive (Staphylococcus aureus ATCC 25923, Bacillus cereus ATCC 10876), Gram-negative (Escherichia coli ATCC 25922, Pseudomonas aeruginosa clinical isolate), and Candida albicans ATCC 10231 strains using standardized CLSI protocols. Computational studies employed molecular docking (MolDock) and binding free energy calculations against PLC-γ (PDB ID:5EG3). Results: Among the tested compounds, compounds 2-c and 2-e showed strong antibacterial activity against Staphylococcus aureus, even surpassing gentamicin. Compounds 2-b and 2-d, on the other hand, showed significant antifungal activity against Candida albicans, equivalent to that of DEPTIL BFC. Molecular docking revealed compound 2d (L4) as the most potent PLC-γ inhibitor (ΔG=- 116.127 kcal/mol), forming π-alkyl interactions with Ala 567 in the catalytic pocket. discussion: Among the five Aryl-CTTQ compounds tested, all samples demonstrated strong antibacterial activity, with MICs ranging from 6.25 to 25 µg/mL in DMSO. Additionally, only compounds 2-b and 2-d demonstrated moderate antifungal activity against Candida albicans. The in silico analysis identified compound L4 as the most promising, displaying the highest binding affinity and a stable interaction with the target phospholipase C-γ. This systematic, computer-aided design approach not only pinpointed potential biological targets but also provided valuable insights into the structural features driving the compounds' activity. Discussion: The structure-activity relationship demonstrates that chloro-substitution at position 9 enhances antimicrobial potency, while aryl modifications at position 2 influence PLC-γ binding affinity. These findings suggest a unique dual mechanism of action distinct from conventional antimicrobials. Conclusion: his study highlights the biological potential of [Aryl-CTTQ] derivatives (2a-e), in particular their marked antibacterial activity and, for some, moderate antifungal activity. Compound 2d (L4) is distinguished by its high affinity for phospholipase C-γ, identified through in vitro and in silico analyses. These results validate the effectiveness of a computer-aided design approach to develop new therapeutic agents.

This study characterizes the plant community associated with Agave americana L. in the Béni-Saf region (northwestern Algeria) and evaluates the bioactive potential of its compounds through an in silico approach. Floristic surveys were conducted using the Braun–Blanquet method. The biological spectrum was dominated by therophytes and chamaephytes, reflecting adaptation to Mediterranean climatic constraints. Mediterranean elements constituted the dominant biogeographical group, confirming the Mediterranean character of the study area. Six compounds belonging to steroidal sapogenins, flavonoids, and phenolic acids were selected and docked against cyclooxygenase-2 (COX-2; PDB ID: 5IKR) using AutoDock Vina. Hecogenin exhibited the most favorable binding affinity (−9.1 kcal/mol), followed by kaempferol (−7.1 kcal/mol) and gitogenin (−6.9 kcal/mol). These results highlight both the ecological characteristics of the plant community and the potential interest of A. americana as a source of bioactive compounds. However, these in silico findings require further validation through complementary computational and experimental studies.