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Ebola virus (EBOV), one of the deadliest diseases, is responsible for infecting individuals with hemorrhagic fever syndrome, which remains an ongoing worldwide health concern. The extremely deadly nature and virulence of EBOV illness illuminate the imperative need to evolve effective curative agents. Viral protien (VP35) acts as an Achilles heel for EBOV reproduction and also interacts with numerous human proteins, which leads to impairing the immune system. Herein, the DrugBank database, containing >14000 investigational and approved drugs, is mined to hunt prospective inhibitors toward VP35 utilizing various computational approaches. Docking technique performance is initially validated to predict the VP35‐inhibitor binding pose upon the accessible experimental data. Molecular dynamics simulations (MDS) are then conducted in triplicate on the top potent drug candidates, followed by binding energy (ΔGbinding) estimations using molecular mechanics/generalized Born surface area (MM/GBSA) approach. Upon MM/GBSA//250 ns MDS, DB14875 and DB07800 revealed better binding energy against VP35 than 1D9, reference inhibitor, with ΔGbinding values of −36.6, −35.6, and −29.3 kcal mol−1, respectively. Post‐MD analyses demonstrate great stability for the identified drug candidates complexed with VP35 over 250 ns MDS. Ultimately, the density functional theory computations are executed, and their outcomes elucidate favorable molecular reactivity of the identified drug candidates. Conclusively, these findings suggest promising inhibitors for VP35, warranting further experimental assays. DrugBank database is mined to hunt prospective Ebola virus (EBOV) VP35 inhibitors utilizing docking calculations, molecular dynamics, molecular mechanics/generalized Born surface area binding energy calculations, and density functional theory computations. The results suggest that DB14875 and DB07800 can serve as effective inhibitors of VP35, indicating their potency to be developed into anti‐EBOV medications.

The potential of the two‐dimensional ruthenium carbide (RuC) nanosheet to detect highly toxic environmental compounds – namely, Furan (Fur) and 1,n‐Dioxane (1,n‐Diox) – was investigated utilizing the density functional theory (DFT) approach. The adsorption features of the Fur and 1,n‐Diox molecules on the RuC nanosheet were evaluated in parallel and vertical configurations. From energetic manifestations, Fur and 1,n‐Diox molecules preferred to be adsorbed in the parallel configuration rather than the vertical one on the RuC nanosheet with negative Eads values of −27.80 and −9.30 kcal/mol, respectively, for Fur⋅⋅⋅RuC complexes. Bader charge findings demonstrated an electron‐accepting property for the Fur and 1,n‐Diox molecules during the adsorption process over the RuC nanosheet, as indicated by positive Qt values. From the FMO findings, the EHOMO and ELUMO values of Fur/1,n‐Diox molecules, and the pure RuC nanosheet varied considerably after the adsorption process in both configurations. The band structure and TDOS/PDOS plots of Fur/1,n‐Diox⋅⋅⋅RuC complexes showed new bands and peaks for the RuC nanosheet after the adsorption process, proving the capability of the RuC nanosheet to detect the investigated small molecules. The outcomes of the current work can serve as a foundation for using the RuC nanosheets to detect highly toxic small molecules. This work investigates the potential of RuC nanosheet to detect highly toxic environmental compounds – namely, Furan (Fur) and 1,n‐Dioxan (1,n‐Diox) – using DFT methods. The energetic manifestations demonstrate the preferability of the parallel configuration in the adsorption of Fur/1,n‐Diox molecules over the RuC nanosheet than the vertical one. The Fur⋅⋅⋅RuC complex exhibits the highest negative adsorption energy value of −27.80 kcal/mol.

Herbal and traditional medicines can play a pivotal role in combating cancer and neglected tropical diseases. Ajuga bracteosa, family Lamiaceae, is an important medicinal plant. The genetic transformation of A. bracteosa with rol genes of Agrobacterium rhizogenes further enhances its metabolic content. This study aimed at undertaking the molecular, phytochemical, and in vitro biological analysis of A. bracteosa extracts. We transformed the A. bracteosa plant with rol genes and raised the regenerants from the hairy roots. Transgenic integration and expression of rolB were confirmed by conventional polymerase chain reaction (PCR) and qPCR analysis. The methanol: chloroform crude extracts of wild-type plants and transgenic regenerants were screened for in vitro antibacterial, antihemolytic, cytotoxic, anticancer, and leishmanial activity. Among all plants, transgenic line 3 (ABRL3) showed the highest expression of the rolB gene. Fourier transform infra-red (FTIR) analysis confirmed the enhanced number of functional groups of active compounds in all transgenic lines. Moreover, ABRL3 exhibited the highest antibacterial activity, minimum hemolytic activity (CC50 = 7293.05 ± 7 μg/mL) and maximum antileishmanial activity (IC50 of 56.16 ± 2 μg/mL). ABRL1 demonstrated the most prominent brine shrimp cytotoxicity (LD5039.6 ± 4 μg/mL). ABRL3 was most effective against various human cancer cell lines with an IC50 of 57.1 ± 2.2 μg/mL, 46.2 ± 1.1 μg/mL, 72.4 ± 1.3 μg/mL, 73.3 ± 2.1 μg/mL, 98.7 ± 1.6 μg/mL, and 97.1 ± 2.5 μg/mL against HepG2, LM3, A549, HT29, MCF-7, and MDA-MB-231, respectively. Overall, these transgenic extracts may offer a cheaper therapeutic source than the more expensive synthetic drugs.

Selenium nanoparticles (SeNPs) are used in several sectors as antitumor, antimicrobial, and environmental adsorbents. Thus, the present research objective was the production of bacterial-SeNPs as an active and environmentally-friendly antibacterial and adsorbent agents and application into novel nanocomposite filter. From a total of 25 samples (soil, wastewater, and water) obtained from different locations in Egypt, 60 selenium-resistant bacterial isolates were obtained (on a mineral salt medium supplemented with selenium ions). After screening (based on the conversion of selenium from ionic form to nanoform), a superior bacterial isolate for SeNPs formation was obtained and molecular identified as Bacillus pumilus isolate OR431753. The high yield of SeNPs was noted after optimization (glucose as carbon source, pH 9 at 30 °C). The produced SeNPs were characterized as approximately 15 nm-diameter spherical nanoparticles, in addition to the presence of organic substances around these particles like polysaccharides and aromatic amines (protein residues). Also, they have antibacterial activity increased after formation of nanocomposite with nano-chitosan (SeNPs/NCh) against several pathogens. The antibacterial activity (expressed as a diameter of the inhibitory zone) averaged between 2.1 and 4.3, 2.7 and 4.8 cm for SeNPs and SeNPs/NCh, respectively compared with 1.1 to 1.8 cm for Amoxicillin. The produced nanoselenium/chitosan was used as a biofilter to remove mercury (Hg) and AgNPs as model chemicals with serious toxicity and potential pollutant for water bodies in many industries. The new SeNPs/NCh biofilter has proven highly effective in individually removing mercury and AgNPs from their synthetic wastewaters, with an efficiency of up to 99%. Moreover, the removal efficiency of AgNPs stabilized at 99% after treating them with the syringe filter-Se nanocomposite for 4 cycles of treatment (5 min each).

Marburg virus (MBV) is a highly lethal filovirus responsible for hemorrhagic fever with case fatality rates of up to 88%. MBV was first recognized in 1967 during simultaneous outbreaks in Marburg and Frankfurt, Germany, and Belgrade, then part of Yugoslavia (now Serbia), following exposure to infected African green monkeys imported from Uganda. Currently, no approved treatment exists for MBV infection. The viral protein (VP35) plays a critical role in viral replication, transcription, and nucleocapsid assembly, making it a promising antiviral target. Consequently, obstructing the function of VP35 offers a potential strategy for combating MBV. Herein, the African Natural Products (ANP) database, which encompasses over 6,500 compounds, was subjected to virtual screening against VP35 employing docking computations. For inhibitors exhibiting a docking score <−8.0 kcal/mol against VP35, molecular dynamics simulations (MDS) were conducted, along with binding energy assessment utilizing the MM/GBSA approach. Upon the MM/GBSA//250 ns MDS, ANPDB6426, ANPDB5109, and ANPDB6357 demonstrated promising binding affinities toward the VP35, with Δ G binding values of −37.9, −34.6, and −34.2 kcal/mol, respectively. The post-MD analyses demonstrated that all three ANPs remained remarkably stable within the VP35 binding pocket over the full 250 ns MDS. Furthermore, the identified ANPs unveiled favorable oral bioavailability, pharmacokinetic, and safety profiles. Density functional theory calculations further supported the chemical reactivity of the identified ANPs. Compared to galidesivir and favipiravir, reference inhibitors, the estimated MM/GBSA binding energies of the identified ANPs with VP35 were about two times lower than galidesivir and favipiravir. These results highlighted the efficacy of computational methods in recognizing putative VP35 inhibitors, providing promising avenues for additional experimental research and prospective curative advancement toward MBV.

Developing special textiles (for patients in hospitals for example) properties, special antimicrobial and anticancer, was the main objective of the current work. The developed textiles were produced after dyeing by the novel formula of natural (non-environmental toxic) pigments (melanin amended by microbial-AgNPs). Streptomyces torulosus isolate OSh10 with accession number KX753680.1 was selected as a superior producer for brown natural pigment. By optimization processes, some different pigment colors were observed after growing the tested strain on the 3 media. Dextrose and malt extract enhanced the bacteria to produce a reddish-black color. However, glycerol as the main carbon source and NaNO 3 and asparagine as a nitrogen source were noted as the best for the production of brown pigment. In another case, starch as a polysaccharide was the best carbon for the production of deep green pigment. Peptone and NaNO 3 are the best nitrogen sources for the production of deep green pigment. Microbial-AgNPs were produced by Fusarium oxysporum with a size of 7–21 nm, and the shape was spherical. These nanoparticles were used to produce pigments-nanocomposite to improve their promising properties. The antimicrobial of nanoparticles and textiles dyeing by nanocomposites was recorded against multidrug-resistant pathogens. The new nanocomposite improved pigments' dyeing action and textile properties. The produced textiles had anticancer activity against skin cancer cells with non-cytotoxicity detectable action against normal skin cells. The obtained results indicate to application of these textiles in hospital patients’ clothes.

Epstein–Barr virus (EBV) was the first tumor virus identified in humans, and it is mostly linked to lymphomas and cancers of epithelial cells. Nevertheless, there is no FDA-licensed drug feasible for this ubiquitous EBV viral contagion. EBNA1 (Epstein-Barr nuclear antigen 1) plays several roles in the replication and transcriptional of latent gene expression of the EBV, making it an attractive druggable target for the treatment of EBV-related malignancies. The present study targets EBV viral reactivation and upkeep by inhibiting EBNA1 utilizing a drug-repurposing strategy. To hunt novel EBNA1 inhibitors, a SuperDRUG2 database (> 4,600 pharmaceutical ingredients) was virtually screened utilizing docking computations. In accordance with the estimated docking scores, the most promising drug candidates then underwent MDS (molecular dynamics simulations). Besides, the MM-GBSA approach was applied to estimate the binding affinities between the identified drug candidates and EBNA1. On the basis of MM-GBSA//200 ns MDS, bezitramide (SD000308), glyburide (SD001170), glisentide (SD001159), and glimepiride (SD001156) unveiled greater binding affinities towards EBNA1 compared to KWG, a reference inhibitor, with Δ G binding values of −44.3, −44.0, −41.7, −40.2, and −32.4 kcal/mol, respectively. Per-residue decomposition analysis demonstrated that LYS477, ASN519, and LYS586 significantly interacted with the identified drug candidates within the EBNA1 binding pocket. Post-dynamic analyses also demonstrated high constancy of the identified drug candidates in complex with EBNA1 throughout 200 ns MDS. Ultimately, electrostatic potential and frontier molecular orbitals analyses were performed to estimate the chemical reactivity of the identified EBNA1 inhibitors. Considering the current outcomes, this study would be an adequate linchpin for forthcoming research associated with the inhibition of EBNA1; however, experimental assays are required to inspect the efficiency of these candidates.

This study investigated the effects of non-thermal atmospheric plasma (NTAP) treatment on the growth, chemical composition, and biological activity of geranium ( Pelargonium graveolens L’Herit) leaves. NTAP was applied at a frequency of 13.56 MHz, exposure time of 15 s, discharge temperature of 25 °C, and power levels (T1 = 50, T2 = 80, and T3 = 120 W). Results demonstrated significant increases ( P  < 0.05) in fresh and dry biomass at all treatment levels compared to control, with the highest improvements seen in T3. Mineral content (K, P, Ca, Fe, Mg, Zn, and N) was significantly elevated, particularly at T3. Chlorophyll content (a + b and carotenoids) also showed marked increases across all treatments, correlating with enhanced p hotosynthetic rates. Improved photosynthesis led to enhanced accumulation of primary metabolites, such as amino acids, organic acids, and fatty acids. NTAP treatments, mainly T3, significantly increased levels of essential and non-essential amino acids, oxalic, isobutyric, and fumaric acids. They also enhanced unsaturated fatty acids, such as oleic acid (C18:1), and saturated fatty acids, including myristic (C14:0) and stearic (C18:0). These improvements provided precursors for the synthesis of secondary metabolites, particularly phenolics. The increased phenolic content in turn explained the improved antioxidant capacity observed in Fluorescence Recovery After Photobleaching FRAP, anti-lipid peroxidation, superoxide radical scavenging, and hydroxyl radical scavenging assays, especially at T2 and T3 treatments. Antimicrobial activity was elevated across all treatments, with the T3 treatment notably inhibiting all tested bacterial and fungal strains, particularly Sarcina lutea. In conclusion, NTAP treatment significantly improved growth, biomass, and the phytochemical profile of geranium leaves, enhancing their antioxidant and antimicrobial properties, thereby increasing the potential nutritional and therapeutic value of the plant.

Mycobacterium tuberculosis is a lethal human pathogen, with the key flavoenzyme for catalyzing bacterial cell-wall biosynthesis, decaprenylphosphoryl-D-ribose oxidase (DprE1), considered an Achilles heal for tuberculosis (TB) progression. Inhibition of DprE1 blocks cell wall biosynthesis and is a highly promising antitubercular target. Macozinone (PBTZ169, a benzothiazinone (BTZ) derivative) is an irreversible DprE1 inhibitor that has attracted considerable attention because it exhibits an additive activity when combined with other anti-TB drugs. Herein, 754 BTZ analogs were assembled in a virtual library and evaluated against the DprE1 target using a covalent docking approach. After validation of the employed covalent docking approach, BTZ analogs were screened. Analogs with a docking score less than –9.0 kcal/mol were advanced for molecular dynamics (MD) simulations, followed by binding energy evaluations utilizing the MM-GBSA approach. Three BTZ analogs–namely, PubChem-155-924-621, PubChem-127-032-794, and PubChem-155-923-972– exhibited higher binding affinities against DprE1 compared to PBTZ169 with Δ G binding values of –77.2, –74.3, and –65.4 kcal/mol, versus –49.8 kcal/mol, respectively. Structural and energetical analyses were performed for the identified analogs against DprE1 throughout the 100 ns MD simulations, and the results demonstrated the great stability of the identified BTZ analogs. Physicochemical and ADMET characteristics indicated the oral bioavailability of the identified BTZ analogs. The obtained in-silico results provide promising anti-TB inhibitors that are worth being subjected to in-vitro and in-vivo investigations.

Neuropilin-1 (NRP1) is a key mediator of tumor metastasis and progression by controlling cancer cell migration, angiogenesis, and tumor immune responses. As a result, NRP1 has recently gained considerable attention as a promising druggable target in cancer therapy. However, there are currently no FDA-approved therapeutics that inhibit NRP1, underscoring the pressing need to identify potent therapeutic candidates. Herein, a hybrid computational workflow integrating machine learning (ML), docking predictions, and molecular dynamics (MD) simulations was utilized for hunting potent NRP1 inhibitors from the NCI database. The anticipated active compounds were subsequently docked within the NRP1 active site employing docking predictions. Upon the docking findings, the top-ranking compounds were introduced to MD simulations throughout 250 ns, followed by binding energy (Δ G binding ) computations by the MM-GBSA approach. Upon the estimated Δ G binding throughout 250 ns MD simulations, three compounds —namely NCI704332, NCI717568, and NCI674566— manifested promising binding affinities with Δ G binding values of −36.7, −32.5, and −31.9 kcal/mol, respectively, relative to HRG/Arg-1 (calc. −30.2 kcal/mol). Post-MD analyses revealed the good stability of the identified NCI compounds within the NRP1 active site throughout 250 ns MD simulations. Additionally, ADME and drug-likeness assessments revealed favorable pharmacokinetic and oral bioavailability profiles for the identified NCI compounds. Ultimately, density functional theory computations were executed for the identified NCI compounds, demonstrating their high chemical reactivity. Collectively, NCI704332, NCI717568, and NCI674566 were recognized as potent candidates for in-vitro assays and further development as NRP1 inhibitors.