Identification Of Phytochemicals Research Articles

In Silico Approaches to Polyherbal Synergy: Protocol for a Scoping Review.

According to the World Health Organization, more than 80% of the world's population relies on traditional medicine. Traditional medicine is typically based on the use of single herbal drugs or polyherbal formulations (PHFs) to manage diseases. However, the probable mode of action of these formulations is not well studied or documented. Over the past few decades, computational methods have been used to study the molecular mechanism of phytochemicals in single herbal drugs. However, the in silico methods applied to study PHFs remain unclear. The aim of this protocol is to develop a search strategy for a scoping review to map the in silico approaches applied in understanding the activity of PHFs used as traditional medicines worldwide. The scoping review will be conducted based on the methodology developed by Arksey and O'Malley and the recommendations of the Joanna Briggs Institute (JBI). A set of predetermined keywords will be used to identify the relevant studies from five databases: PubMed, Embase, Science Direct, Web of Science, and Google Scholar. Two independent reviewers will conduct the search to yield a list of relevant studies based on the inclusion and exclusion criteria. Mendeley version 1.19.8 will be used to remove duplicate citations, and title and abstract screening will be performed with Rayyan software. The JBI System for the Unified Management, Assessment, and Review of Information tool will be used for data extraction. The scoping review will be reported based on the PRISMA-ScR (Preferred Reporting Items for Systematic Reviews and Meta-Analyses extension for Scoping Reviews) guidelines. Based on the core areas of the scoping review, a 3-step search strategy was developed. The initial search produced 3865 studies. After applying filters, 875 studies were short-listed for further review. Keywords were further refined to yield more relevant studies on the topic. The findings are expected to determine the extent of the knowledge gap in the applications of computational methods in PHFs for any traditional medicine across the world. The study can provide answers to open research questions related to the phytochemical identification of PHFs, criteria for target identification, strategies applied for in silico studies, software used, and challenges in adopting in silico methods for understanding the mechanisms of action of PHFs. This study can thus provide a better understanding of the application and types of in silico methods for investigating PHFs. PRR1-10.2196/56646.

Phytochemical Identification and Anti-Oxidative Stress Effects Study of Cimicifugae Rhizoma Extract and Its Major Component Isoferulic Acid

Background and Objectives: Cimicifugae Rhizoma, also known as ‘Sheng ma’ in Madeiran, is a widely used Chinese herbal medicine that has several pharmacological qualities, one of which is its antioxidant activity. Isoferulic acid, a prominent phenolic compound found in Cimicifugae Rhizoma, has potent antioxidant properties. This study was aimed to comprehensively analyze the components in Cimicifugae Rhizoma and rat plasma to evaluate the in vitro antioxidant and anti-inflammatory properties of Cimicifugae Rhizoma extract and Isoferulic acid as potential candidates for developing herbal formulations targeting podocyte injury in diabetic nephropathy for further clinical utilization. Materials and Methods: UPLC/Q-TOF-MS and HPLC were utilized as analytical tools to identify components of Cimicifugae Rhizoma extract or rat plasma after administrating it. MPC5 cells were cultured with H2O2 and high glucose and subjected to oxidative stress injury. The CXCL12/CXCR4 system plays a crucial role at certain stages of multiple kidney diseases’ injury. Apoptosis-related and target CXCL12/CXCR4/mTOR/Caspase-3 and Cask protein levels were assessed, and the levels of inflammatory-related factors, motility, morphology, ROS level, and apoptosis in podocytes were tested. Results: A total of 82 and 39 components were identified in the Cimicifugae Rhizoma extract and plasma, and Isoferulic acid content was determined as 6.52 mg/g in the Cimicifugae Rhizoma extract. The Cimicifugae Rhizoma extract (1 μg/mL) and Isoferulic acid (10, 25, 50 μM) considerably decreased high glucose and oxidative-stress-mediated toxicity, impaired mobility and adhesion and apoptotic changes in MPC5 cells, and reversed inflammation response. Moreover, the Cimicifugae Rhizoma extract and Isoferulic acid down-regulated Cask, mTOR, and Caspase-3, while significantly blocking the overactivation of CXCL12/CXCR4 in podocytes stimulated by oxidative stress and high glucose. Conclusions: These results indicate that the renal protective mechanism of the Cimicifugae Rhizoma extract and Isoferulic acid on simulating H2O2-induced podocyte injury involves mainly the of CXCL12/CXCR4 pathways and the inactivation of oxidative-stress-mediated apoptotic pathways after comprehensive qualitative and quantitative research by UPLC/Q-TOF-MS and HPLC. These findings provide an important efficacy and ingredient basis for further study on the clinical utilities of Cimicifugae Rhizoma and Isoferulic acid on podocyte and kidney impairment.

Identification of Phytochemicals and Assessment of Hypoglycemic and Haematological Potentials of Terminalia catappa Linn leaf Extract in Alloxan-induced Diabetic Wistar Rats.

Hypoglycemia and anemia are associated with diabetes mellitus. Medicinal plants and orthodox drugs have been used for the management of this disease. This study aimed to validate the ethnomedical claims of Terminalia catappa Linn. leaf extract in reducing hyperglycemia and hematological potentials in alloxan-induced diabetic rats and to identify likely antidiabetic compounds. Ultra-high-performance liquid chromatography was used to identify the various phytochemical constituents. Male Wistar rats were randomly divided into five groups containing 6 rats per group. Group 1 (control) received 0.2 ml/kg of distilled water, group 2 received 130 mg/kg of T. catappa aqueous extract, groups 3-5 were diabetic and received 0.2 ml/g distilled water, 130 mg/kg T. catappa extract and 0.75 IU/kg insulin respectively for 14 days. Hematological parameters were measured and an oral glucose tolerance test was carried out using 2 g/kg body weight glucose. A histological analysis of the pancreas was done. Twenty-five compounds identified as flavonoids, phenolic acids, tannins, and triterpenoids were detected. The blood glucose levels were significantly (p <0.05) elevated in DM groups but were significantly (p <0.05) reduced following Terminalia catappa leaves extract to DM groups. There was s significant (p <0.05) increase in insulin levels improved hematological parameters (RBC, WBC, and platelets), and increased islet population. These results suggest that T. catappa extract has hypoglycemic, insulinogenic, and hematopoietic potentials in diabetic condition and offer protection to the pancreas which could be attributed to the phytochemical constituents thereby justifying its use in traditional therapy.

In Vitro Evaluation of Purple Sweet Potato Leaf Extract (Ipomoea batatas) as a Tyrosinase Inhibitor and Malondialdehyde Formation Inhibitor

The study purple sweet potato is known to contain flavonoids, a class of natural polyphenols with the capability to mitigate skin pigmentation. The research aims to assess the antioxidant and tyrosinase inhibitory activities of purple sweet potato extracts obtained through hexane, ethyl acetate, ethanol, and water solvents. The results of phytochemical identification show that the extract contains various secondary metabolites which have the potential to act as antioxidants. The DPPH method IC50 values of 6948.12ppm for n-hexane, 3015.19ppm for ethyl acetate, 128.05ppm for ethanol, and 791.77ppm for water extract. The MDA inhibitor test IC50 values of 2067.02ppm for n-hexane, 1968.13ppm for ethyl acetate, 116.14ppm for ethanol, and 921.14ppm for water extract. In the tyrosinase inhibitor assay, IC50 values were 1328.29ppm for n-hexane, 1245.13ppm for ethyl acetate, 217.35ppm for ethanol, and 391.21ppm for water extract. Tuckey test statistics, ethanol extract was not significantly different from the positive control in the DPPH test, MDA inhibitor and tyrosinase test. These findings suggest that purple sweet potato extracts, particularly the ethanol extract, hold promise as natural ingredients with antioxidant and tyrosinase inhibitory properties, making them potential candidates for safe and effective skin brightening formulations.

Phytochemical screening and GC-FID identification of bioactive compounds in n-hexane, ethylacetate and methanol fractions of methanolic leaves extract of Azanza garckeana

Azanza garckeana is a tropical African plant commonly used for food and medicine. This study was aimed at evaluating the antioxidant, phytochemicals and the bioactive compounds present in n-hexane, ethylacetate and methanol fractions of the methanolic extract of Azanza garckeana leaves. Phytochemical screening and antioxidant assayed were carried out using standard methods, while bioactive compounds were analyzed using gas chromatography-flame ionization detector (GC-FID). The phytochemical compositions revealed considerable level of tannins and saponins with moderate concentration of flavonoids and steroids in the methanol fraction; whereas n-hexane fraction also showed considerable amount of tannins followed by saponins and a low concentration of steroids. However, ethylacetate fraction had the highest yield of tannins, steroids, and terpenoids which were significantly (p < 0.05) higher than methanolic fraction and n-hexane fraction respectively. The antioxidant activity of the methanolic crude extract of A. garckeana leaves showed that the % DPPH radical scavenging activity of the crude extract increased with decreased in concentration when compared with the standard antioxidant (ascorbic acid). The result of GC-FID analysis revealed the presence of nineteen constituents in n-hexane fraction, while ethylacetate and methanol fractions each have twenty constituents. This result showed that Azanza garckeana leaves contain health-promoting bioactive compounds with potent antioxidants.

Phytochemical Identification of Active Components of Some Medicinal Herbs and Oils Relative to its Biological Activities in Saudi Arabia

Phytochemical Identification of Active Components of Some Medicinal Herbs and Oils Relative to its Biological Activities in Saudi Arabia

Phytochemical identification and in silico elucidation of interactions of bioactive compounds from Citrullus lanatus with androgen receptor towards prostate cancer treatment.

Androgen receptor (AR) is known to play a crucial role in the development and progression of prostate cancer, and compounds that inhibit its activity are regarded as promising for the development of drugs to treat the disease. This study aimed to investigate the AR-inhibiting potential of Citrullus lanatus fruit compounds forprostate cancer drug development. Following HPLC identification, the binding energies, molecular interactions, and pharmacological potentials of the compounds against AR were elucidated using in silico techniques such as, molecular docking, induced-fit docking, molecular dynamics simulation, and ADMET prediction. Some of the compounds found to be present in Citrullus lanatus fruit included flavonoids such as proanthocyanin, naringin, flavan 3 ol, flavonones, naringenin, epicatechin, citrulline, and catechin. Naringenin exhibited the highest docking score in the molecular docking analysis, followed by resveratrol, ribalinidine, and epicatechin. These compoundsshare a common AR binding site with the standard ligand, dihydrotestosterone (DHT). Some of the compounds showed favorable ADMET profiles, while others showedat least one toxicity potential. The induced-fit docking of naringenin with AR yielded a higher docking score than the initial score obtained from standard docking while preserving stable molecular contacts with the interacting amino acids. Consistent hydrogen bond interactions of naringenin with PHE 764, ASN 705, and THR 877 of AR, including a persistent pi-pi stacking contact with PHE 764, were observed from the molecular dynamic simulation. The Citrullus lanatus compounds, particularly naringenin, may therefore be considered for further research towards the development of drugs for prostate cancer therapy.

Formulation and Evaluation of Herbal Ethosomal Cream of Passiflora foetida Linn. for the Treatment of Psoriasis

Psoriasis is an autoimmune condition with the most significant and far-reaching consequences for humans. In order to cure psoriasis, an herbal ethosomal cream was developed, and one of the plants that went into its production was the Passiflora foetida Linn. plant. A large number of distinct phytochemical identification tests were carried out with the use of a broad range of reagents. The ability of an antioxidant to reduce free radicals, as measured by 2,2-diphenyl-1-picrylhydrazyl (DPPH), is one way that its effectiveness may be shown. Coconut oil, olive oil, and vitamin E oil are the three essential oils combined to make the final product. All of these oils bring its own unique set of medicinal benefits to the table. The liquid chromatography-mass spectrometry (LC-MS) analysis carried out on the herbal extract revealed the presence of phytoconstituents inside the sample. The overall quality of the cream that was produced was evaluated. The LC-MS approach was used to dissect the anti-inflammatory and psoriasis-fighting components included in herbal remedies. An attempt to treat psoriasis using herbal medicine was made using the ethosomes of the P. foetida Linn. plant.

Retracted: Computer-Aided Prediction and Identification of Phytochemicals as Potential Drug Candidates against MERS-CoV.

[This retracts the article DOI: 10.1155/2021/5578689.].

Separation of crude methanol extract of Plantago major root: identification of phytochemicals and assessment of biological activities

Plantago major root extracts were used for analysis by Gas Chromatography-Mass Spectrometry (GC-MS). The anticancer and antibacterial functions of extracts were also investigated. The dichloromethane extract of P. major had the highest inhibitory effect against Salmonella paratyphi (18.00 ± 1.4 mm) at 100 mg/mL concentration. The lowest MIC was also achieved for S. paratyphi treated with dichloromethane extract of P. major (1.5 mg/mL). The minimum MBC (2 mg/mL) was observed for dichloromethane extract of P. major root against S. paratyphi. IC50 values of dichloromethane extracts of P. major root (184.84 μg/mL) against HCT116 were lower than the ethyl acetate and butanol extracts (212.41 μg/mL and 223.93 μg/mL) at 72h. The butanol extract exhibited the most IC50 value on HEK293 (748.19 μg/mL). The biological properties of P. major extracts may be assigned to the presence of numerous compounds detected in GC/MS analysis including n-Hexadecanoic acid, Linolenic acid, Palmitic acid, methyl ester, Stearic acid.

Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLPro and PLPro) by Molecular Docking and Dynamic Simulation Studies.

We provide promising computational (in silico) data on phytochemicals (compounds 1-10) from Arabian Peninsula medicinal plants as strong binders, targeting 3-chymotrypsin-like protease (3CLPro) and papain-like proteases (PLPro) of SARS-CoV-2. Compounds 1-10 followed the Lipinski rules of five (RO5) and ADMET analysis, exhibiting drug-like characters. Non-covalent (reversible) docking of compounds 1-10 demonstrated their binding with the catalytic dyad (CYS145 and HIS41) of 3CLPro and catalytic triad (CYS111, HIS272, and ASP286) of PLPro. Moreover, the implementation of the covalent (irreversible) docking protocol revealed that only compounds 7, 8, and 9 possess covalent warheads, which allowed the formation of the covalent bond with the catalytic dyad (CYS145) in 3CLPro and the catalytic triad (CYS111) in PLPro. Root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), and radius of gyration (Rg) analysis from molecular dynamic (MD) simulations revealed that complexation between ligands (compounds 7, 8, and 9) and 3CLPro and PLPro was stable, and there was less deviation of ligands. Overall, the in silico data on the inherent properties of the above phytochemicals unravel the fact that they can act as reversible inhibitors for 3CLPro and PLPro. Moreover, compounds 7, 8, and 9 also showed their novel properties to inhibit dual targets by irreversible inhibition, indicating their effectiveness for possibly developing future drugs against SARS-CoV-2. Nonetheless, to confirm the theoretical findings here, the effectiveness of the above compounds as inhibitors of 3CLPro and PLPro warrants future investigations using suitable in vitro and in vivo tests.

Identification of Phytochemicals in Cleome rutidosperma DC. Methanol Extract and Evaluate its Efficacy on Some Common Rice Field Weeds

Screening different plant species for herbicidal activity and identifying new allelochemicals with novel structures and phytochemical activity could be promising candidates for reducing the negative consequences of chemical herbicides. Our study aims to investigate the allelopathic substance(s) and herbicidal efficacy of Cleome rutidosperma DC. on rice filed weeds in the lab and glasshouse. The phytochemical constituents of the methanol extract of Cleome rutidosperma were analyzed by high-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (HPLC-ESI-QTOF-MS). The allelopathic effect of C. rutidosperma has been further studied on the germination and early development of five common rice field weeds: Echinochloa crus-galli (L.) P. Beauv., Fimbristylis miliacea (L.) Vahl, Oryza sativa f. spontanea Roshev., Leptochloa chinensis (L.) Nees, and Cyperus iria L. The seed germination and growth of tested weeds under lab and glasshouse conditions were compared to three concentrations of C. rutidosperma methanol extract at 2.5, 5, and 10% with the control (only distilled water). The results indicated the presence of 64 and 10 known chemicals using positive and negative ionization techniques, the majority of which were toxic. The inhibitory effect of C. rutidosperma was stronger in the lab than in the glasshouse. No seed germination of the tested species was observed when 10% C. rutidosperma extract was applied. The photosynthesis rate of C. iria exhibited a higher reduction (70.56%) compared to other species at higher doses (10%) of C. rutidosperma. These findings demonstrated that C. rutidosperma is a significant source of phytotoxic components and can be used to develop future bio-herbicides. The outcome of this study can be employed in the organic management of weeds and reduce our heavy reliance on synthetic herbicides.

Identification of Phytochemicals with Inhibitory Potential Against Beta-lactamase Enzymes via Computer-aided Approach

IntroductionAntibacterial drugs have been widely used for the past century to treat diseases, but their efficacy has been limited by multi-resistant pathogens, particularly those that utilize beta-lactamase enzymes. The inhibition of beta-lactamase enzymes holds great promise for reducing the influence of such pathogens. ObjectiveThis study aims to evaluate the mechanism of inhibition of phytochemicals with antibacterial activity against two classes of beta-lactamases using computational methods. Methods: To achieve this objective, a total of thirty phytochemicals were docked against SHV-1 beta-lactamase and AmpC beta-lactamase after procurement from Protein Data Bank. The pharmacokinetics (ADMET) and density functional theory (DFT) analysis study were also conducted to unravel the nature of the top six most promising compounds on each protein. ResultsThe results showed that a significant percentage of the compounds had binding affinities greater than that of avibactam, the positive control. Quercetin-3-O-rutinoside showed the most promising results against SHV-1 beta-lactamase with an affinity of −9.4 kcal/mol, while luteolin was found to be the most promising candidate against AmpC beta-lactamase with an affinity of −8.5 kcal/mol. DFT analysis demonstrated the reactivity of these compounds, and the ADMET study indicated that they were relatively safe. ConclusionIn conclusion, the study's findings suggest that the selected compounds have significant potential to inhibit beta-lactamase and may be used in combination with antibiotics against organisms that produce beta-lactamase. This study provides a basis for further research in a wet-lab setting to validate the results.

A Study on Evaluation of the Phytochemical Constituents and Antioxidant property in various extract preparations of Dicliptera cuneata Nees

Background: Dicliptera cuneata Nees plant belongs to family Acanthaceae. This plant is commonly called as karunkuruntu (tamil) and pinchakusuma (telugu). This is inhabited in deciduous to moist deciduous forests. This study aimed to evaluate the phytochemical constituents and antioxidant property in various extract preparations of this plant through standard procedures. Method: Chemical test for identification of various phytochemicals (flavonoids, terpenoids, saponins, alkaloids, tannins, phenols, glycosides, steroids) in chloroform, ethanolic, alcoholic and hydroalcoholic extracts of Dicliptera cuneata Nees was evaluated using standard methods as described in previous literature. Antioxidant activity of the extracts was performed using DPPH method. Results: Saponins, tannins and flavonoids were detected in chloroform and ethanolic extract. Hydroalcoholic extract contained alkaloids along with flavonoids and saponins. Terpinoids were detected in ethanolic and hexane extracts. Hexane and chloroform extracts of this plant showed very less antioxidant properties in comparison to ethanolic and hydroalcoholic extracts. And in comparison, to ethanolic extract, hydroalcoholic extract showed good antioxidant property in a dose dependent manner. Ethanolic extract showed %inhibition of 26.60, 30.09, 32.93, 34.40, 36.70 at 10µg, 100µg, 300µg, 500µg, 1000µg/ml of concentration respectively. Hydroalcoholic extract showed % inhibition of 24.95, 35.32, 58.07, 59.44, 74.58 at 10µg, 100µg, 300µg, 500µg, 1000µg/ml concentrations respectively. Conclusion: Hydroalcoholic extract of Dicliptera cuneata Nees may be considered as potent antioxidant and may be tested for its efficacy in other in-vitro and in-vivo models.

Extraction, Characterization, Biocompatibility, and Antioxidant Activity of Dillenia Indica L. Fruit Polysaccharide

AbstractThe current investigation describes extraction and characterization of aqueous‐soluble polysaccharide (DIFP) from mature Dillenia indica L., fruits to explore its biocompatibility and antioxidant properties (in vitro). In this work, employing the hot‐water extraction method, a whitish brown colored, tasteless, odorless DIFP is extracted (14.45% yield). The findings of the phytochemical identification showed that the extracted DIFP contained both mucilage and carbohydrates. The purity of DIFP is revealed by the examination of three different ash values. 1H NMR spectroscopy, FT‐IR spectroscopy, DSC, and P‐XRD analyses of extracted DIFP are carried out. The results of hemocompatibility (in vitro) experiments, in particular, the determinations of hemolysis percentage (0.80%) and thrombogenicity percentage (5.55%), indicated that the DIFP exhibited nonhemolytic and nonthrombogenic properties. The in vivo acute toxicity evaluation in Swiss Albino male mice clearly presented the absence of any mortality (within 24 h) after intraperitoneal administration of the extracted DIFP (up to 1500 mg kg−1), indicating its nontoxicity, in vivo. Different in vitro tests of antioxidant activity, such as DPPH, ABTS, and hydroxyl radical scavenging, showed a strong antioxidant effect of extracted DIFP. The extracted DIFP (from mature DIFs by hot‐water extraction method) can be used as a natural antioxidant in a variety of applications.

Phytochemical identification by LC-ESI MS/MS method of the Iris barnumiae methanolic extract and its antiproliferative and apoptosis-inducing effects

Phytochemical identification by LC-ESI MS/MS method of the Iris barnumiae methanolic extract and its antiproliferative and apoptosis-inducing effects

Exploring the Phytoconstituents, Bioactivity, and Applications: Comprehensive Analysis of Methanol Leaf Extract from Mangifera indica L. using Gas Chromatography Mass Spectrometry

The purpose of this study is to examine extraction, isolation and identification of useful phytochemicals from Methanol leaf extract of Mangifera indica L. by using GCMS. The Methanol extract of GCMS study shows the significant Phytoconstituents like triterpene, fatty acids, monoterpene, aromatic flavoring agent, esters, n-alkanes, saturated aliphatic hydrocarbon, diterpene, olefin, monoglyceride, monoterpenoid phenol, keton, poly unsaturated poly acid were found to present in major and minor amount. As per literature review most of components show various bioactivities with useful applications in different fields. Mangifera Indica plant leaves is capable to play a major role in medicine formulation and helps to build the capacity to form a secondary metabolite like steroids, alkaloids, flavonoides, phenols etc. These identified phytochemicals can be useful to heal many diseases and improvement of health of human beings. Across India, many plants are available with significant medicinal values, among them Mangifera indica L leaves having number of very useful phytochemicals present in its leaves material. Mangifera indica L is one of the most important plants with high medicinal value, which is manifested in present study.

Standardization and Evaluation of Triphala Juice and Quantification of Gallic Acid as a Biomarker by Analytical Techniques

Background:: Standardization of Triphala Juice was performed by using the WHO Guidelines. The Parameters included Preliminary Analysis, Phytochemical Identification, Heavy Metal Estimation, etc. A new simple, specific, precise and accurate UV Spectrophotometric, High-Performance Liquid Methods: Chromatography and High-Performance Thin Layer Chromatography method has been developed for the Estimation of Gallic Acid in pure form. The UV- Spectrophotometric method was developed using Schimadzu 1800 UV - Visible spec-trophotometer using methanol as a solvent. The method was shown to be linear, with a detection wavelength of 273 nm for Gallic Acid. The separation was achieved on the Schimadzu Prominence-I RP-HPLC and the column used was C18 column using mobile phase consisting of mixture of Methanol: 0.1% OPA (50:50). The detection was carried out at 280 nm with a flow rate of 0.7ml/min. The retention time for Gallic Acid was found 3.89 minutes. The calibration curve was found linear (r2 = 0.999) for RP- HPLC method. The HPTLC method was developed using Aetron Sprayline instrument, Methanol as solvent and mobile phase consisting of Toluene: Ethyl Acetate: Formic Acid: Methanol (3:3:0.9:0.2). The method was found linear and the wavelength of detection for Gallic Acid was 254nm, respectively. The percentage recoveries for both methods were found in the 98.0- 102.0% range. Results:: The methods were validated in accordance with International Conference on harmoniza-tion acceptance criteria for specificity, linearity, precision, accuracy, robustness and system suita-bility. The excipients did not interfere in the determination of Gallic acid in Triphala Juice. Conclusion:: The suggested approach was effectively implemented for the quantitative determina-tion of gallic acid in Triphala juice, which would aid in quality control

Identification of antiviral phytochemicals from cranberry as potential inhibitors of SARS-CoV-2 main protease (Mpro)

Cranberry phytochemicals are known to possess antiviral activities. In the current study, we explored the therapeutic potential of cranberry against SARS-CoV-2 by targeting its main protease (Mpro) enzyme. Firstly, phytochemicals of cranberry origin were identified from three independent databases. Subsequently, virtual screening, using molecular docking and molecular dynamics simulation approaches, led to the identification of three lead phytochemicals namely, cyanidin 3-O-galactoside, β-carotene and epicatechin. Furthermore, in vitro enzymatic assays revealed that cyanidin 3-O-galactoside had the highest inhibitory potential with IC50 of 9.98 μM compared to the other two phytochemicals. Cyanidin 3-O-galactoside belongs to the class of anthocyanins. Anthocyanins extracted from frozen cranberry also exhibited the highest inhibitory potential with IC50 of 23.58 μg/ml compared to the extracts of carotenoids and flavanols, the class for β-carotene and epicatechin, respectively. Finally, we confirm the presence of the phytochemicals in the cranberry extracts using targeted LC-MS/MS analysis. Our results, therefore, indicate that the identified cranberry-derived bioactive compounds as well as cranberry could be used for therapeutic interventions against SARS-CoV-2.

Identification of Potential Phytochemicals Against Cyclin-Dependent Kinase 1 and Cyclin-Dependent Kinase 2: A Molecular Docking and Molecular Dynamic Approach

Identification of Potential Phytochemicals Against Cyclin-Dependent Kinase 1 and Cyclin-Dependent Kinase 2: A Molecular Docking and Molecular Dynamic Approach