Identification Of Phytochemicals Research Articles

Identification of potential phytochemicals and their inhibitory effect on the PERK receptor mediated UPR pathway for neuronal disease regulation: an in silico insight

The endoplasmic reticulum (ER) has been considered as the key site of protein biosynthesis and maturation in the eukaryotic cell. In recent years, the sequence at the N-terminal region of translated protein has shown a particular emphasis as a signal responsible for site-specific translocation mediated by post-translational modification. Once the native conformation is not achieved, the degradation pathway is activated, and therefore the restoration of the homeostasis of ER function in UPR pathway is initiated. One of the transmembrane proteins, PKR-like ER kinase (PERK) plays a key role in the activation of UPR through the inhibition of the translation process, thus preventing the cells from apoptosis due to chronic ER stress. Dysregulation of the neuronal proteostasis often results in neuronal dysfunction and its crucially associated neurodegenerative diseases or its manifestation of neuropathic pain. The correlation between ER stress and its associated signaling cascade, namely UPR, is well established in context of neuropathological modifications. This furthermore suggests that the proteins of the signaling cascade such as PERK can serve as a potential target during the onset of neuronal damage. The aim of this study was to identify the potential phytocompounds by evaluating the physicochemical properties, Lipinski screening, ADMET and toxicity properties of the selected phytocompounds by using SwissADME, MolInspiration and pKCSM webservers, which could establish a comparatively better affinity and binding energy than the control drug as GSK2606414 in set up the treatment of the neuronal diseases through molecular docking via PyRx and validating their structural stability through simulation using the Sybyl software for over100ns. Communicated by Ramaswamy H. Sarma

Synergistic Effects of Vitis vinifera L. and Centella asiatica against CCl4-Induced Liver Injury in Mice.

Liver injury can be acute or chronic, resulting from a variety of factors, including viral hepatitis, drug overdose, idiosyncratic drug reaction, or toxins, while the progression of pathogenesis in the liver rises due to the involvement of numerous cytokines and growth factor mediators. Thus, the identification of more effective biomarker-based active phytochemicals isolated from medicinal plants is a promising strategy to protect against CCl4-induced liver injury. Vitis vinifera L. (VE) and Centella asiatica (CE) are well-known medicinal plants that possess anti-inflammatory and antioxidant properties. However, synergism between the two has not previously been studied. Here, we investigated the synergistic effects of a V. vinifera L. (VE) leaf, C. asiatica (CE) extract combination (VCEC) against CCl4-induced liver injury. Acute liver injury was induced by a single intraperitoneal administration of CCl4 (1 mL/kg). VCEC was administered orally for three consecutive days at various concentrations (100 and 200 mg/kg) prior to CCl4 injection. The extent of liver injury and the protective effects of VCEC were evaluated by biochemical analysis and histopathological studies. Oxidative stress was evaluated by measuring malondialdehyde (MDA) and glutathione (GSH) levels and Western blotting. VCEC treatment significantly reduced serum transaminase levels (AST and ALT), tumor necrosis factor-α (TNF-α), and reactive oxygen species (ROS). CCl4- induced apoptosis was inhibited by VCEC treatment by reducing cleaved caspase-3 and Bcl2-associated X protein (Bax). VCEC-treated mice significantly restored cytochrome P450 2E1, nuclear factor erythroid 2-related factor 2 (Nrf2), and heme oxygenase-1 (HO-1) expression in CCl4-treated mice. In addition, VCEC downregulated overexpression of proinflammatory cytokines and hepatic nuclear factor kappa B (NF-κB) and inhibited CCl4-mediated apoptosis. Collectively, VCEC exhibited synergistic protective effects against liver injury through its antioxidant, anti-inflammatory, and antiapoptotic ability against oxidative stress, inflammation, and apoptosis. Therefore, VCEC appears promising as a potential therapeutic agent for CCl4-induced acute liver injury in mice.

Identification of Phytochemicals in Myrtus communis L. Extract by GC–Mass and their Effectiveness in the Green Synthesis of ZnO Nanoparticles

Plants remain the most important source in many industrial, medical, and agricultural applications, due to their production of many chemical compounds as represent secondary metabolites of plants, similar to those found in pharmaceutical compounds and chemical pesticides. The aim of this study was to determine the phytochemical separation of the leaves of the Myrtus communis L. extract plant by using the GC–Mass technique, and the role of these compounds as biological reducing agents in the green synthesis of zinc oxide nanoparticles. The analysis of GC–Mass showed the presence of many 11 chemical compounds, such as Eucalyptol, Vitamin E, Neophytadiene, and N-Methyl-1-adamantaneacetamide. The results also indicated the effectiveness of the identified compounds in the process of biosynthesis of zinc oxide nanoparticles, where the properties of the nanoparticles were described using UV-visible spectrophotometric and Field Emission Scanning Electron Microscope (FESEM), Where The peak of UV-Vis spectrophotometer was recorded at 366 nm, while the size and shape of ZnO NPs where average size was 30nm with roughly circular or spherical in shape. The research conclusion confirmed that the leaves of the M. communis L. extract plant contained many chemical compounds which have a role in the biosynthesis of ZnO NPs.

Preliminary phytochemical screening and antibacterial effects of root bark of Ferula communis (Apiaceae).

Plants are widely used in traditional medicine because they contain a high concentration of antimicrobial agents, serving as the foundation for medicines. The aim of this study was preliminary identification of phytochemicals and assesses the antimicrobial activity of extracts of Ferula communis root bark. Plant was collected, and standard qualitative procedures were conducted. The plant samples were extracted with 99.9% methanol and 80% ethanol. To identify phytochemicals found in plants, a preliminary phytochemical analysis was performed. Agar diffusion tests, minimum inhibitory concentrations (MICs) and minimum bactericidal concentrations (MBCs) were performed to evaluate antibacterial activity. The preliminary phytochemical analysis of the ethanol and methanol extract revealed positive results for flavonoids, coumarins and tannins. Terpenoids and anthraquinones were detected only in the methanol extract. The extract of Ferula communis showed an antibacterial effect on both gram-negative and gram-positive bacteria in a concentration-dependent manner. The average zone of inhibition for gram-positive bacteria was 11mm, whereas for gram-negative bacteria, it was 9mm. The MIC and MBC values also varied with the type of bacteria. In all bacterial species tested, the mean MBC value was similar to the MIC. Different phytochemicals were detected in extracts of the root bark of F. communis and extracts showed antibacterial effects in a concentration-dependent manner. Therefore, further purification and evaluation of the extracts and antioxidant activity of the plant should be investigated.

Essential oil-based phytochemical identification of the Algerian north-central species of Thymus algeriensis

Thymus algeriensis is a Lamiales member especially widespread through the Mediterranean basin, including the northern African region. Algeria counts numerous variants of the species, thriving in disparate locations and climates. The usage of aromatic species’ essential oils for the variants identification and the applications adaptation is a practice known as chemotype determination, objective of this study, with the Algerian north-central Thymus algeriensis as target. Gas chromatography coupled to mass spectrometry was used to analyze the Clevenger apparatus-extracted essential oil, and leaves staining was performed for the morphological identification. The species chemotype was Linalool dominant, highlighting the difference to adjacent territories growing variants reported in the literature.

Phytochemical analysis, antioxidant activity and identification of bioactive constituents from three wild medicinally important underutilized plants of Ladakh, India using GCMS and FTIR based metabolomics approach

Underutilized wild medicinal plants have been used in various traditional system of medicine including Chinese, Turkish, African and Brazilian in the treatment of pain, purgative, constipation, tonic, hemostatic, headaches, arthritis, backache, rheumatism, and eczema. The aim of the present study is to quantify and identify the bioactive constituents of three ethnobotanically important wild plants of cold desert Ladakh including Rheum spiciforme, Rumex patientia, and Sonchus oleraceus. Using spectrophotometry, total phenol, flavonoid, phytosterol and antioxidant activity was analyzed. Rheum spiciforme has highest phenol content (77.2 mg/g), Rumex patientia was highest in phytosterol (133.3 mg/g) and flavonoids (88.7 mg/g). Sonchus oleraceus showed highest antioxidant activity by DPPH (IC50 = 39.51 μg/mL) and FRAP assay (98.93 mg/g). GCMS and FTIR metabolomics approach is used for the identification of secondary metabolites for further use in pharmaceutical preparations. FTIR analysis of the plant extract shows the presence of functional groups such as carboxylic acids, aromatics, alkanes, alcohols, phenols, aliphatic amines, alkenes and amine groups. GCMS analysis of methanolic extract revealed 29 different bioactive compounds with high content of 1-Naphthalenol, methylcarbamate (13.22%), Cyclopentadecane (12.43%) in Rheum spiciforme, 22 peak with high content of Benzene, 1,1′-sulfonylbis[4-chloro- in Rumex patientia (31.18%) and 13 compounds identified with the highest % area of compound 2,2-Dimethoxybutane in Sonchus oleraceus (19.33%). The functional groups and identified compounds have various health benefits including antioxidant, anti-inflammatory, immunomodulatory and antifungal activity which could be used for production of food supplements and novel drugs.

GC-MS profiling of phytochemicals present in ethanolic extract of Bauhinia variegata L. Leaves

Bauhinia variegata L. is an ethnomedicinal plant belonging to the family Fabaceae and subfamily Caesalpiniaceae; commonly known as Kachnar, Mountain ebony, Koinar saag and Orchid tree. It is native to China, Indian-subcontinent and South eastern Asia. Ethnomedicinally it is used for the treatment of diarrhoea, mouth ulcer, hepatomegaly, tonsilitis, cyst and fibroid in uterus, burning sensation in urine and diabetes. It has pharmacological properties like antimicrobial, antioxidant, antidiabetic, anticancer, anti-inflammatory and hepatoprotective. For present study ethanolic extract was prepared using cold extraction method. For the identification of phytochemicals prepared extract was subjected to GC-MS analysis. The obtained spectra of GC-MS were analysed and compared with the GC-MS spectra database of online Wiley library and NIST (National Institute of Standard and Technology) to identify the phytochemical compounds. A total of 33 compounds were isolated, out of which Neophytadiene was present in highest %; Palmidrol and 2,6,10,14,18-PENTAMETHYL-2,6,10,14,18-ICOSAPENT in lowest %. Major phytochemicals identified from GC-MS spectra are Neophytadiene (25.19), Phytol (13.07) and gamma-Sitosterol (10.97). Identified phytochemicals belong to different compound classes of flavonoids, steroids, alkaloids, glycosides, and terpenoids. Most of the identified compounds are biologically active compounds which can be potential drug agents for control and treatment of various ailments.

Fermentation, bioactivity and molecular identification of endophytic fungi isolated from mangrove Ceriops tagal

Abstract. Putra IPYA, Utami KS, Hardini J, Wirasuta IMAG, Ujam NT, Ariantari NP. 2023. Fermentation, bioactivity and molecular identification of endophytic fungi isolated from mangrove Ceriops tagal. Biodiversitas 24: 3091-3098. Mangrove-associated-endophytic fungi are recognized as a considerable source of bioactive compounds in drug discovery. This study evaluated the antimicrobial activity and toxicity of endophytic fungi isolated from Ceriops tagal. Four endophytic fungal isolates, documented as SU-1-4, were obtained. In addition, isolate SU-3 was further identified as Hypoxylon mangrovei according to the comparison of the internal transcribed spacer region. Each fungal isolate was fermented on a solid rice medium, then extracted with ethyl acetate at the end of fermentation. After that, the crude ethyl acetate extracts were partitioned between aqueous methanol and n-hexane, and the methanolic phases were subjected to phytochemical screening and antimicrobial and toxicity assays. Preliminary phytochemical identification suggested the presence of alkaloids, triterpenoids, and steroids in all fungal methanolic extracts. Among them, H. mangrovei SU-3 extract showed the most pronounced antimicrobial effects with minimum inhibitory concentration (MIC) values of 125 and 250 µg.mL-1 towards Staphylococcus aureus ATCC 6538 and Staphylococcus epidermidis ATCC 12228. Meanwhile, the toxicity assay employing the brine shrimp lethality test revealed that all fungal methanolic extracts were toxic, with LC50 values ranging from 173.09 to 227.76 µg.mL-1. Isolation of antibacterial compounds and evaluation of their cytotoxicity on human cancer cells will be promising for further studies.

Extraction and Identification of Phytochemicals in N-hexane and Methanol Extracts of Cocos Nucifera L. Leaves

Extraction and Identification of Phytochemicals in N-hexane and Methanol Extracts of Cocos Nucifera L. Leaves

Extraction, characterization, haematocompatibility and antioxidant activity of linseed polysaccharide

The present research intends at investigating the extraction and characterization of linseed polysaccharide to explore its haematocompatibility and antioxidant properties. In this research, a light brown colored, odorless, tasteless, and aqueous-soluble polysaccharide was extracted (with a yield of 20.77%) from linseed powder of mature and ripe seeds (obtained from the plant- Linum usitatisimum, family- Liliaceae). The pH was measured 7.10 ± 0.50 and the viscosity was found 26.04 ± 1.43 cps. The results of phytochemical identification tests revealed the occurrences of carbohydrate as well as mucilage in the extracted linseed polysaccharide. The obtained results of ash values signified the purity of extracted linseed polysaccharide. The extracted polysaccharide was characterized by FT-IR spectroscopy, 1H NMR spectroscopy, and P-XRD analysis. The in vitro haematocompatibility testing of extracted linseed polysaccharide indicated its nonhaemolytic (with haemolysis percentage of 1.20%) and nonthrombogenic (with clot weight of 0.060 ± 0.011 g and thrombus percentage of 13.88 %) in nature. The in vitro antioxidant activity (DPPH free radical scavenging, ABTS free radical scavenging, and hydroxyl free radical scavenging assays) results clearly indicated its stronger antioxidant action in terms of good radical scavenging. The extracted linseed polysaccharide can be used as a natural antioxidant.

Correction to: Phytochemicals Identification Using GC‑MS in Four Extracts of Fruit Peels and Enactment of Extracts Against Pseudomonas Aeruginosa MZ269380

Correction to: Phytochemicals Identification Using GC‑MS in Four Extracts of Fruit Peels and Enactment of Extracts Against Pseudomonas Aeruginosa MZ269380

Plant-Mediated Synthesis of Mono- and Bimetallic (Au–Ag) Nanoparticles: Future Prospects for Food Quality and Safety

The environmental, economic, and operational limits associated with the physical, chemical, and microbiological techniques for the production of nanoparticles (NPs) are the principal obstructions to their rapid commercial applications in various fields including food packaging and sensing to ensure food quality and safety. Over the years, many reports revealed that the nanotechnological (metal-based NPs) application facilitates an alternate, interactive, reliable, as well as simple technology in the food industries and packaging sector. In this review, we summarized the usage of plant extract for the biosynthesis of bimetallic (Au–Ag) and monometallic counterpart NPs. Further, the impact of reaction conditions and identification of reactive phytochemicals with the reaction mechanism of these nanoparticles was reviewed. The recent progress on the applications of Ag, Au, or Au–Ag NPs in food quality analysis and food packaging was comprehensively discussed. The safety aspect of the nanoparticles for food sector use was also briefly stated.

Phytochemical screening, antioxidant activity and identification of active phytochemical compounds of Scutellaria wightiana Benth. an endemic plant to peninsular India

The present investigation focuses on Scutellaria wightiana for their phytochemical and biological activities. In this investigation, ethanolic extracts of S. wightiana was tested for their phytochemical attributes by qualitative methods such as preliminary screening, gas chromatography–mass spectrometry (GC-MS) and Fourier transform infrared spectroscopy (FTIR), antioxidant, antibacterial and bioactive compound properties. The bactericidal activity of the plant extract was evaluated using both gram+ve and gram-ve bacteria by disc diffusion method. Qualitative phytochemical analysis of the leaf extract showed the presence of alkaloids, saponins, phenols, tannins, diterpenes, flavonoids, proteins and amino acids. FTIR spectra confirmed the presence of various functional groups like alcohols, phenols, alkanes, amines, nitrogen groups and carboxylic acids. The DPPH IC50 value of ethanol extract was found to be 576.48 μg/mL and that of the hydroxyl radical scavenging activity was observed 310.87 μg/mL at the concentration of 1000 μg/ml. FRAP antioxidant capacity was found to be 88.70 μmoles/mg. Antibacterial activity of ethanol extract was higher for Staphylococcus aureus with 16 mm zone of inhibition. GC-MS results displayed various phytochemical constituents which are crucially acknowledged for their pharmacological activities.

Stevia rebaudiana Methanolic Leaf Extract in Egypt: Phytochemical Analysis, Antioxidant, Antilipid Peroxidation, Antihemolytic, Antimetastatic, and Anticancer Properties

The phenolic and flavonoid content of the Stevia rebaudiana hydromethanolic extract (SRHME) was examined, and phytochemical identification using GC-mass spectrometry was achieved. Also, the antioxidant, antihemolytic, and antilipid peroxidation capabilities of the extract were assessed. The extract’s potential to induce apoptosis, inhibit cell proliferation, and reduce metastasis in SKVO3 cells was also checked. The findings of the GC-MS chromatogram demonstrated the existence of bioactive antioxidants and anticancer components in SRHME. Moreover, the extract demonstrated protection against cellular oxidative damage in human erythrocytes by preventing lipid peroxidation and hemolysis. Besides, SRHME demonstrated a selective cytotoxic effect with a strong IC50 value (17.5 µg/ml) on SKVO3 cells without any harmful effects on normal WI-38 cells using the MTT and LDH tests. Additionally, according to assays for wound healing and transwell chamber, the studied extract suppressed the ability of SKOV3 cells from migrating and invading, respectively. Also, the extract-treated SKVO3 cells showed rise in the percentage of apoptotic cells with a prominent comet nucleus, according to apoptotic assays in comparison to untreated cells. Furthermore, a flow cytometry analysis of SRHME-treated SKVO3 cells showed a halt in the S phase and an increase in sub-G1 apoptotic cells (25.44%). Also, the tested extract significantly decreased the levels of ROS in the treated cells, indicating that ROS was involved in the production of SKVO3 apoptosis. Lastly, SRHME strongly impacted the expression levels of proteins related to apoptosis, S-phase cell cycle arrest, and antimetastatic capacity in the treated SKVO3 cells.

Unravelling the antibacterial potential of biosynthesized selenium nanoparticles against Salmonella Typhimurium food pathogen: in vitro and in vivo investigation.

It is highly required to find novel alternatives to the antibiotics currently used due to the increasing dissemination of antibiotic resistance among bacteria, especially enteric bacteria. The current study aimed to produce selenium nanoparticles (SeNPs) by Euphorbia milii Des Moul leaves extract (EME). The produced SeNPs were characterized using different techniques. After that, in vitro and in vivo antibacterial activity against Salmonella typhimurium was elucidated. Moreover, phytochemical identification and quantification of the chemical compositions of EME were performed using HPLC. The broth microdilution method determined the minimum inhibitory concentrations (MICs). The MIC values of SeNPs ranged from 128 to 512 µg/mL. Additionally, the impact of SeNPs on membrane integrity and permeability was investigated. A marked decline in the membrane integrity and inner and outer membrane permeability was noticed in 50%, 46.15%, and 50% of the tested bacteria, respectively. Subsequently, a gastrointestinal tract infection model was used to study the in vivo antibacterial potential of SeNPs. Remarkably, treatment with SeNPs resulted in average-sized intestinal villi and colonic mucosa in the small intestine and caecum, respectively. In addition, it was revealed there was no inflammation or dysplasia in the studied tissues. SeNPs also enhanced the survival rate and significantly decreased the number of colony-forming units per gram tissues in the small intestine and caecum. Concerning the inflammatory markers, SeNPs significantly (p < 0.05) decreased interleukins (6 and 1β). The biosynthesized SeNPs revealed antibacterial potential in vivo and in vitro; however, this finding should be elucidated clinically in the future.

Acute Toxicity Testing and Phytochemical Screening of Hydromethanolic Leaf Extract of Maerua angolensis on Albino Wistar Rats

Maerua angolensis leaves have been used traditionally for the treatment of several ailments which include but not limited to anaemia, jaundice, arthritis, insomnia, liver diseases and neurological disorders. Despite its widespread use and several reported beneficial uses, there is a paucity of data on its toxicity potential. This study was therefore designed to evaluate the phytochemical constituents and acute toxicity potential of hydromethanolic leaf extract of Maerua angolensis on albino wistar rats. Phytochemical screening was carried out using a standard procedure for the identification of phytochemicals as described in the literatures. Acute toxicity determination was done in two phases (using Lorke‟s method). In the first phase, the rats were divided into three groups of three rats each and were administered 10mg/kg, 100mg/kg and 1000mg/kg body weight of the hydromethanolic leaf extract of Maerua angolensis respectively. In the second phase, the rats were divided into three groups of one rat each and were administered 1600mg/kg, 2900mg/kg and 5000mg/kg body weight of the hydromethanolic leaf extract of Maerua angolensis respectively. Phytochemical screening revealed that the hydromethanolic leaf extract of Maerua angolensis contains flavonoids, cardiac glycosides, saponins, tannins and terpenoids. The rats did not show any signs or symptoms of toxicity following the administration of the extract during both phases. Therefore, it could be concluded that Maerua angolensis leaves contain essential constituents needed in the treatment and management of various ailments and are also safe for use as the LD50 was &gt;5000mg/kg supporting its folkloric use in disease management.

Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach.

Eleusine indica (L.) Gaertn is a perennial herb belonging to the Poaceae family. As the only species of Eleusine found abundantly in Malaysia, it is locally known as "rumput sambau" and has been traditionally used to treat various ailments including pain relief from vaginal bleeding, hastening the placenta delivery after childbirth, asthma, hemorrhoids, urinary infection, fever, and as a tonic for flu-related symptoms. A diverse array of biological activities have been reported for the plant, such as antimicrobial, cytotoxic, anticonvulsant, anti-inflammatory, analgesic, antipyretic, and hepatoprotective action. Despite many reports on its traditional uses and biological activities, limited chemical databases are available for the plant. Thus, the aims of this study were to annotate and identify the phytochemical constituents in the methanolic extract of E. indica through tandem LCMS-based analysis techniques using MZmine, GNPS, Compound Discoverer, and SIRIUS platforms. This technique managed to identify a total of 65 phytochemicals in the extract, comprising primary and secondary metabolites, and was verified by the isolation of one of the identified phytochemicals. The structural elucidation mainly using 1D and 2D NMR as well as comparison with values in the literature confirms the isolated phytochemical to be a 3-OH anomer of loliolide, a benzofuran-type of compound, which consequently increases the level of confidence in the applied technique. The research describes a useful method for the fast and simultaneous identification of phytochemicals in E. indica, contributing to the study of the chemical properties of the genus and family.

Effect of a polyherbal formulation on L-thyroxine induced hyperthyroidism in a rat model: In vitro and in vivo analysis and identification of bioactive phytochemicals

An excess of thyroid hormones in the blood characterizes hyperthyroidism. Long-term use of prescription medications to treat hyperthyroidism has substantial adverse effects and when discontinued, the symptoms frequently recur. Several plant species have been utilized to cure hyperthyroidism. In the present work, we investigated the impact of polyherbal extract (POH) of four medicinal plants to treat hyperthyroidism. Biochemical analysis revealed the presence of a high concentration of phytochemicals in the POHs. The in vitro antioxidant study revealed their antioxidant and free radical scavenging capacity. The gas chromatography coupled mass spectrometry analysis of the POHs showed the presence of 13 bioactive phytochemical compounds. The effect of various concentrations of POHs on L-thyroxine-induced hyperthyroidism in Wistar albino rats was evaluated for 18 days. The TSH, T3 and T4 levels increased significantly and reduced the increase of liver enzymes caused by hyperthyroidism in POH-treated rats. The data showed that POH therapy could restore thyroid function to normal. The injection of POH increased the size comprising vacuolated cells, columnar follicular cells and highly coloured nuclei with increasing POH content and the number of normal thyroid follicles rose. The findings indicate that polyherbal formulations of these medicinal plants include credible antithyroid compounds that may offer a protective and an effective alternative treatment to synthetic thyroid medications.

Phytochemicals Identification and Bioactive Compounds Estimation of Artemisia Species Grown in Saudia Arabia

Artemisia species are very important medicinal plants, particularly in the Middle East and in developing countries. Their products have been used in traditional and medicine contemporary for the treating of infectious ulcers, gangrenous ulcers, inflammations, and malaria. Artemisinin derived from Artemisia species has been used as a drug in many countries for malaria disease treatment. Hence, this study aimed to identify and evaluate the bioactive compounds of three species of Artemisia (Artemisia judaica, Artemisia monosperma, and Artemisia sieberi) growing in Saudi Arabia. Therefore, several analytical techniques, such as gas chromatography-mass spectrometry (GC-MS), UV-Visible spectrophotometry (UV-Vis), and high-performance liquid chromatography (HPLC), with reference standards, were used. The GC-MS analysis of the artemisia species revealed many bioactive constituents associated with plant secondary metabolites; some of these identified phytochemical components have biological activity. A. Judaica showed the highest number of bioactive compounds, followed by A. sieberi and A. monosperma. Further, the total phenol, total flavonoid, total tannin, terpenoids, and TCA were estimated. Furthermore, biomolecules such gallic acid, tannin acid, quercetin, and artemisinin in different artemisia species were quantified using HPLC with the reference standard. The amount of artemisinin in the leaf extract of these species (A. sieberi, A. Judaica, and A. monosperma) was found to be about 3.01, 2.5, and 1.9 mg/g DW, respectively. Moreover, the antioxidant activity of the samples was estimated. The obtained results have shown that these species possessed high antioxidant activity, and the scavenging of the DPPH radical and hydrogen peroxide were found to be raised with the increase in the plant extract concentration. This reflects the number of bioactive compounds in these species. The findings of this research support and justify the utilization of Artemisia species in folk medicine in the Middle East.

Identification of medicinal plant-based phytochemicals as a potential inhibitor for SARS-CoV-2 main protease (Mpro) using molecular docking and deep learning methods

Highly transmissive and rapidly evolving Coronavirus disease-2019 (COVID-19), a viral disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), triggered a global pandemic, which is one of the most researched viruses in the academia. Effective drugs to treat people with COVID-19 have yet to be developed to reduce mortality and transmission. Studies on the SARS-CoV-2 virus identified that its main protease (Mpro) might be a potential therapeutic target for drug development, as this enzyme plays a key role in viral replication. In search of potential inhibitors of Mpro, we developed a phytochemical library consisting of 2431 phytochemicals from 104 Korean medicinal plants that exhibited medicinal and antioxidant properties. The library was screened by molecular docking, followed by revalidation by re-screening with a deep learning method. Recurrent Neural Networks (RNN) computing system was used to develop an inhibitory predictive model using SARS coronavirus Mpro dataset. It was deployed to screen the top 12 compounds based on their docked binding affinity that ranged from −8.0 to −8.9 kcal/mol. The top two lead compounds, Catechin gallate and Quercetin 3-O-malonylglucoside, were selected depending on inhibitory potency against Mpro. Interactions with the target protein active sites, including His41, Met49, Cys145, Met165, and Thr190 were also examined. Molecular dynamics simulation was performed to analyze root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (RG), solvent accessible surface area (SASA), and number of hydrogen bonds. Results confirmed the inflexible nature of the docked complexes. Absorption, distribution, metabolism, excretion, and toxicity (ADMET), as well as bioactivity prediction confirmed the pharmaceutical activities of the lead compound. Findings of this research might help scientists to optimize compatible drugs for the treatment of COVID-19 patients.