Preparation and characterization of biogenic silver nanoparticles using Strobilanthes cordifolia (Vahl) J.R.I. Wood leaves and its biological applications.

In the present study, aqueous leaf extract of Strobilanthes cordifolia J.R.I.Wood was combined with silver nitrate to synthesis silver nanoparticles (AgNPs). The AgNPs were characterized using visible spectroscopy (UV), X-ray diffraction (XRD), Fourier transform infrared spectrophotometer (FTIR), scanning electron microscope (SEM), energy dispersive X-ray (EDaX), particle size analysis, and transmission electron microscope (TEM). The UV spectrum absorption peak occurred at 438 nm. The FTIR analysis of the AgNPs indicated the presence of functional groups such as aldehyde, alkenes, and carboxylic acids. The crystalline structure of AgNPs was confirmed by XRD. The AgNPs have a spherical shape according to SEM. The AgNPs components composition was confirmed by EDaX. The particle size distribution of AgNPs is monodispersion in the range at 42.54 nm. TEM demonstrated the AgNPs size to be between 11.35 and 34.90 nm. The AgNPs exhibited good antibacterial property against Escherichia coli and Staphylococcus aureus. The antioxidant activity of the AgNPs was represented by increased DPPH, ABTS, and H2 O2 activities.The antidiabetic activity of the AgNPs was indicated by the inhibition of α-amylase and α-glycosidase and anti-inflammatory highest albumin denaturation and HRBC membrane stabilization properties. Further, the AgNPs also significantly inhibited the MCF-7 cell lines. These results clearly suggest that the synthesized AgNPs using S. cordifolia leaves could have several potential biomedical applications.

Phytosynthesis of Silver Nanoparticle (AgNPs) Using Aqueous Leaf Extract of Knoxia sumatrensis (Retz.) DC. and Their Multi-Potent Biological Activity: An Eco-Friendly Approach.

Green synthesis of silver nanoparticles (AgNPs) has gained greater interest among chemists and researchers in this current scenario. The present research investigates the larvicidal and anti-proliferation activity of AgNPs derived from Knoxia sumatrensis aqueous leaf extract (K. sumatrensis-ALE) as a potential capping and reducing candidate. The synthesized AgNPs were characterized through-UV-spectra absorption peak at 425 nm. The XRD and FT-IR studied displayed the crystalline nature and presence of functional groups in prepared samples. FE-SEM showed the hexagonal shape of NPs with the size of 7.73 to 32.84 nm. The synthesized AgNPs displayed superior antioxidant and anti-proliferative activity (IC50 53.29 µg/mL) of breast cancer cell line (MCF-7). Additionally, larvicidal activity against mosquito vector Culex quinquefasciatus larvae delivered (LC50-0.40, mg/L, and LC90-15.83) significant mortality rate post treatment with synthesized AgNPs. Overall, the present research illustrates that the synthesized AgNPs have high biological potential and present a perfect contender in the pharmacological and mosquitocidal arena.

In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors.

CONTEXT: The present study aims to investigate the therapeutic potential of phytocompounds derived from Annona reticulata leaves for the treatment of hypertension, utilizing computational methodologies. Gaining a comprehensive understanding of the molecular interactions between neophytadiene and γ-sitosterol holds significant importance in the advancement of innovative therapeutic approaches. This study aims to examine the inhibitory effects of neophytadiene and γ-sitosterol using molecular docking and dynamics simulations. Additionally, we will evaluate their stability and predict their drug-like properties as well as their ADME/toxicity profiles. Neophytadiene and γ-sitosterol have a substantial binding affinity with 1O8A, as shown by the docking study. The stability of the complexes was confirmed through molecular dynamics simulations, while distinct clusters were identified using PCA. These findings suggest the presence of potential stabilizers. The drug-likeness and ADME/toxicity predictions revealed positive characteristics, such as efficient absorption rates, limited distribution volume and non-hazardous profiles. The neophytadiene and γ-sitosterol exhibit potential as hypertension medication options. Computational investigations reveal that these compounds exhibit high affinity for binding, stability and favourable pharmacokinetic properties. The results of this study lay the groundwork for additional experimental verification and highlight the promising prospects of utilizing natural compounds in the field of pharmaceutical research. METHODS: Target proteins (1O8A) were used to perform molecular docking with representative molecules. Stability, conformational changes and binding energies were assessed through molecular dynamics simulations lasting 100 ns. Principal component analysis (PCA) was utilized to analyze molecular dynamics (MD) simulation data, to identify potential compounds that could stabilize the main protease. The safety and pharmacokinetic profiles of the compounds were evaluated through drug-likeness and ADME/toxicity predictions.

In-vitro antibacterial, antioxidant and anti-inflammatory and In-silico ADMET, molecular docking study on Hardwickia binata phytocompunds with potential inhibitor of skin cancer protein.

The new sources of antimicrobial and antioxidant agents for methanol extracts of Hardwickia binata Roxb were evaluated systematically. The present investigation is antibacterial, antioxidant, ADMET and molecular docking studies. Our results show the good polyphenol content (total phenol, total flavonoid) and antioxidant capacity of methanol extracts. The free radical scavenging activities of the methanol extracts also were highest, with the antioxidant activity becoming significantly greater. Furthermore, in-vitro antibacterial experiments against phytopathogens, Enterococcus faecalis have a high zone of inhibition (14 ± 0.54) compared with other pathogens. The functional groups of methanol extract were identified using FTIR. The active molecules from GCMS involved in ADMET and docking study for skin cancer proteins (1P7K and 5OTE) among the phytocompounds, Hexadecanoic acid, methyl ester (- 6.2; - 6.6 kcal/mol) and 5-Phenyl-2,4-pyrimidinediamine, 2TMS derivative (- 7.50; - 8.11 kcal/mol) is the best compound for the human skin cancer possessed higher binding energy. Our results indicate that the plants can provide sources of natural compounds used for moderate good anticancer drug.

Multitargeted pharmacokinetics, molecular docking and network pharmacology-based identification of effective phytocompounds from Sauropus androgynus (L.) Merr for inflammation and cancer treatment.

According to worldwide health data, cancer, and inflammatory illnesses are on the rise and are among the most common causes of death. Across the world, these types of health problems are now considered top priorities for government health organizations. Hence, this study aimed to investigate medicinal plants' potential for treating cancer and inflammatory disorders. This network pharmacology analysis aims to learn more about the potential targets and mechanisms of action for the bioactive ingredients in Sauropus androgynus (L.) Merr L. The compound-target network and protein-protein interaction analysis were built using the STRING database. Using Network Analyst, Gene Ontology, and Kyoto Encyclopaedia of Genes and Genomes, pathway enrichment was performed on the hub genes. 1-hexadecanol was shown to inhibit drug-metabolizing enzymes in a pharmacokinetic investigation. Those samples of 1-hexadecanol were found to be 1-hexadecanol (BBB 0.783), GI High, Pgp Substrate Yes, CYP2C19 Inhibitor Yes, CYP2D6 Yes, and HI -89.803. The intermolecular binding energies for 1-hexadecanol (4-DRI, -8.2 kcal/mol) are evaluated. These results from a study on S. androgynus used molecular docking and network pharmacology to gain insight into the prime target genes and potential mechanisms identified for AKT1, mTOR, AR, PPID, FKBP5, and NR3C1. The PI3K-Akt signalling pathway has become an important regulatory node in various pathological processes requiring coordinated actions. Stability and favourable conformations have been resolved by considering nonbonding interactions such as electrostatic and hydrogen bonds in MD simulations of the perfect molecules using the Desmond package. Thus, using an appropriate platform of network pharmacology, molecular docking, and in vitro experiments, this study provides for the first time a clearer knowledge of the anti-cancer and anti-inflammatory molecular bioactivities of S. androgynus. Further in vitro and in vivo confirmations are strongly needed to determine the efficacy and therapeutic effects of 1-hexadecanol in the biological process.Communicated by Ramaswamy H. Sarma.

Plant-Based Natural Bioactive Compounds 2,4-Ditert-Butylphenolas: A Potential Candidates Against SARS-Cov-2019.

The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ingredients. In our present research focuses on identifying and recognizing bioactive chemicals in Lantana camara, by evaluating their potential toward new coronaviruses and confirming the findings using molecular docking, ADMET, network analysis and dynamics investigations.. The spike protein receptor binding domain were docked with 25 identified compounds and 2,4-Ditertbutyl-phenol (-6.3kcal/mol) shows highest docking score, its interactions enhances the increase in binding and helps to identify the biological activity. The ADME/toxicity result shows that all the tested compounds can serve as inhibitors of the enzymes CYP1A2 and CYP2D6. In addition, Molecular dynamics simulations studies with reference inhibitors were carried out to test the stability. This study identifies the possible active molecules against the receptor binding domain of spike protein, which can be further exploited for the treatment of novel coronavirus 2019. The results of the toxicity risk for phytocompounds and their active derivatives showed a moderate to good drug score.

Plant microbe based remediation approaches in dye removal: A review.

Increased industrialization demand using synthetic dyes in the newspaper, cosmetics, textiles, food, and leather industries. As a consequence, harmful chemicals from dye industries are released into water reservoirs with numerous structural components of synthetic dyes, which are hazardous to the ecosystem, plants and humans. The discharge of synthetic dye into various aquatic environments has a detrimental effect on the balance and integrity of ecological systems. Moreover, numerous inorganic dyes exhibit tolerance to degradation and repair by natural and conventional processes. So, the present condition requires the development of efficient and effective waste management systems that do not exacerbate environmental stress or endanger other living forms. Numerous biological systems, including microbes and plants, have been studied for their ability to metabolize dyestuffs. To minimize environmental impact, bioremediation uses endophytic bacteria, which are plant beneficial bacteria that dwell within plants and may improve plant development in both normal and stressful environments. Moreover, Phytoremediation is suitable for treating dye contaminants produced from a wide range of sources. This review article proves a comprehensive evaluation of the most frequently utilized plant and microbes as dye removal technologies from dye-containing industrial effluents. Furthermore, this study examines current existing technologies and proposes a more efficient, cost-effective method for dye removal and decolorization on a big scale. This study also aims to focus on advanced degradation techniques combined with biological approaches, well regarded as extremely effective treatments for recalcitrant wastewater, with the greatest industrial potential.

Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors.

Plants produced natural generating products play a significant role in drug discovery of new bioactive compounds and these are used for advancement of innovative curative drugs for specific target health diseases. In this study Docking and ADME/T virtual screening method are apply for in drug discovery and can be divided into ligand- and target structure-based. The aim of this study was to analyze the Decalepis hamiltonii isolated compounds by using the evaluation of molecular docking and virtual screening of anticancer drugs. MOE docking ADME/Toxicity and virtual screening approaches. A docking energy -12.97 kcal/mol; -9.93- kcal/mol on cancer responsible protein was targeted. Further, the compounds were filtered through the rule of five, ADME/Toxicity risk and synthetic accessibility. The active compound were then docked to recognize the possible target binding pocket to obtain a set of a ligand poses and to prioritize the predicted active compounds. The scrutinize compounds, as well as their metabolites were evaluated for different pharmacokinetics parameter such as ADME/Toxicity. Therefore, the result shows that a large number of compounds were found to be ADME/toxicity positive to be a positive drug molecule against cancer, selected compounds under study satisfies parameters for ADME and Toxicity properties. The present study demonstrate to identifying the novel structures which are having similar structural feature with like activity with respect to the compounds 3,5-Dimethyl-1,3,4-Hexanetriol and Dodecanoic acid that are shown best binding energy with the receptors 4igk and 4b3z respectively. This study may provide significant clues for discovery novel drug inhibitors for cancer properties.

Metal oxide nanoparticle synthesis (ZnO-NPs) of Knoxia sumatrensis (Retz.) DC. Aqueous leaf extract and It's evaluation of their antioxidant, anti-proliferative and larvicidal activities.

In around the world, mosquito control is considered a most important because of the incapable of synthetic insecticides and the ecological pollution about by them. In this manner, need the eco-friendly insecticides to efficient control the mosquito disease is the need of the hour. We synthesized the eco-friendly of zinc oxide nanoparticles (ZnO-NPs) using the Knoxia sumatrensis aqueous leaf extract (Ks-ALE) as a reducing and stabilizing agent. The synthesis of ZnO-NPs was confirmed by UV with an absorption peak at 354 nm. ZnO-NPs crystal structure was analyzed by X-ray diffraction (XRD). Fourier transform infrared spectroscopy (FT-IR) spectra revealed the chloride, cyclic alcohols, sulfonamies, carboxylic acids, oximes, phosphines, alkenes and alcohol & phenol. Field emission-scanning electron microscopy (FE-SEM) showed that the NP's are rod shaped with 50-80 nm size and also energy dispersive spectra (EDaX) spectra showed presence of zinc. Antioxidant assay showed superior activity and evidenced by DPPH, ABTS and H2O2 radical assays. Furthermore, the ZnO-NPs exhibited strong activity in MCF-7 cell line with IC50 value is 58.87 µg/mL. Mosquito larvicidal activity of ZnO-NPs produced significant activity and excellent larvicidal activity was noticed in Cx. quinquefasciatus with LC50 0.08, mg/mL and LC9019.46 mg/mL. This study suggests that synthesized ZnO-NPs using Knoxia sumatrensis leaf extract have good biological activities and it makes them an ideal candidate for pharmacological studies.

In Vitro and In Silico Toxicological Properties of Natural Antioxidant Therapeutic Agent Azimatetracantha. LAM.

Plant-derived antioxidants are a large group of natural products with the capacity to reduce radical-scavenging. Due to their potent therapeutic and preventive actions, these compounds receive a lot of attention from scientists, particularly pharmacologists. The pharmacological activities of the Azima tetracantha Lam. (AT) plant, belonging to the Salvadoraceae family, reported here justifies its traditional use in treating several diseases or disorders. This study aims to look at the propensity of certain plant compounds found in natural AT plant extracts that might play a critical role as a secondary metabolite in cervical cancer treatment. There is a shortage of information on the plant's phytochemical and biological characteristics. Methanol (MeOH) solvent extracts of the dried AT plant were screened phytochemically. Its aqueous extract was tested for antioxidant, antiseptic, anti-inflammatory, and anticancerous properties. Absorption Distribution Metabolism and Excretion (ADME/T), Docking, and HPLC were also performed. In clinical treatment, the plant shown no adverse effects. The antioxidant activity was evaluated and showed the highest concentration at 150 µg/mL (63.50%). MeOH leaf extract of AT exhibited the highest and best inhibitory activity against Staphylococcus aureus (15.3 mm/1000) and displayed a high antiseptic potential. At a 200 µg/mL concentration, MeOH leaves-extract inhibited red blood cells (RBC) hemolysis by 66.56 ± 0.40, compared with 62.33 ± 0.40 from the standard. Albumin's ability to suppress protein denaturation ranged from 16.75 ± 0.65 to 62.35 ± 0.20 inhibitions in this test, providing even more support for its favorable anti-inflammatory properties. The ADME/T studies were considered for a potential cancer drug molecule, and one of our compounds from MeOH extract fills the ADME and toxicity parameters. The forms of compound 4 showed a strong hydrogen-bonding interaction with the vital amino acids (ASN923, THR410, LEU840TRY927, PHE921, and GLY922). A total of 90% of cell inhibition was observed when HeLa cell lines were treated with 300 µg/mL of compound 4 (7-acetyl-3a1-methyl- 4,14-dioxo-1,2,3a,3a1,4,5,5a,6,8a,9b,10,11,11a-tetradecahydro-2,5a epoxy5,6a (methanooxymethano)phenaleno[1',9':5,6,7]indeno[1,7a-b]oxiren-2-yl acetate). The polyphenol compounds demonstrated significant advances in anticancer drug properties, and it could lead to activation of cancer cell apoptosis.