Acknowledging the use of botanicals to treat diabetic foot ulcer during the 21st century: A systematic review.

BACKGROUND: Diabetic foot ulcer (DFU) is a serious health issue of diabetes mellitus that affects innumerable people worldwide. Management and treatment of this complication are challenging, especially for those whose immune system is weak. AIM: To discuss the plants and their parts used to heal DFU, along with the mode of their administration in diabetic patients. METHODS: The original articles on "the plants for the treatment of DFU" studied in clinical cases only were obtained from various bibliographic databases using different keywords. RESULTS: The search resulted in 22 clinical cases records with 20 medicinal plants belonging to 17 families on 1553 subjects. The fruits and leaves were the most preferentially used parts for DFU treatment, regardless of whether they were being administered orally or applied topically. Of the 20 medicinal plants, 19 reported their effectiveness in increasing angiogenesis, epithelialization, and granulation, thus hastening the wound-healing process. The efficacy of these botanicals might be attributed to their major bioactive compounds, such as actinidin and ascorbic acid (in Actinidia deliciosa), 7-O-(ß-D-glucopyranosyl)-galactin (in Ageratina pichinchensis), omega-3-fatty acid (in Linum usitatissimum), isoquercetin (in Melilotus officinalis), anthocyanins (in Myrtus communis), and plantamajoside (in Plantago major). CONCLUSION: The validation of mechanisms of action underlying these phytocompounds contributing to the management of DFU can aid in our better understanding of creating efficient treatment options for DFU and its associated problems.

Can Polyherbal Medicine be used for the Treatment of Diabetes? - A Review of Historical Classics, Research Evidence and Current Prevention Programs.

Diabetes mellitus (DM), a chronic medical condition, has attained a global pandemic status over the last few decades affecting millions of people. Despite a variety of synthetic drugs available in the market, the use of herbal medicines for managing diabetes is gaining importance because of being comparatively safer. This article reviews the result of a substantial literature search on polyherbal formulations (PHFs) developed and evaluated with potential for DM. The accumulated data in the literature allowed us to enlist 83PHFs consisting of different parts of 147 plant species belonging to 58 botanical families. The documented plant species are laden with bioactive components with anti-diabetic properties and thus draw attention. The most favoured ingredient for PHFs was leaves of Gymnema sylvestre and seeds of Trigonellafoenum-graecum used in 29 and 27 formulations, respectively. Apart from herbs, shilajit (exudates from high mountain rocks) formed an important component of 9 PHFs, whereas calcined Mytilus margaritiferus and goat pancreas were used in Dolabi, the most commonly used tablet form of PHF in Indian markets. The healing properties of PHFs against diabetes have been examined in both pre-clinical studies and clinical trials. However, the mechanism(s) of action of PHFs are still unclear and considered the pitfalls inherent in understanding the benefits of PHFs. From the information available based on experimental systems, it could be concluded that plant-derived medicines will have a considerable role to play in the control of diabetes provided the challenges related to their bioavailability, bioefficacy, optimal dose, lack of characterization, ambiguous mechanism of action, and clinical efficiency are addressed.

Targeted metagenome sequencing reveals the abundance of Planctomycetes and Bacteroidetes in the rhizosphere of pomegranate.

Agricultural productivity of pomegranate can be enhanced by identifying the crop-associated microbial diversity in the rhizosphere region with respect to plant growth promoters and other beneficial organisms. Traditional culture methods have limitations in microbial screening as only 1-2% of these organisms can be cultured. In the present study, 16S rRNA amplicon-based metagenomics approach using MinION Oxford Nanopore platform was employed to explore the microbial diversity in the rhizosphere of pomegranate Bhagwa variety, across variable soil depths from 0 to 5 cms (R2), 5-10 cms (R4) and 10-15 cms (R6), using bulk soil as the control. Across all the three layers, significant variations in pH, nitrogen content and total fungal count were observed. 16S rRNA analysis showed the abundance of planctomycetes, Pirellula staleyi, followed by bacteroidetes, Flavisolibacter LC59 and Niastella koreensis across the various soil depths in the rhizospheric soil samples. Pathway prediction analysis indicated arginine and proline metabolism (gamma-glutamyl putrescine oxidase) and hydrogen sulfide biosynthesis as the most abundant pathway hits. Comparative abundance analysis across layers showed the R6 layer with the maximum microbial diversity in terms of highest dimension of variation (79.2%) followed by R4 and R2 layers (p < 0.01). Our analysis shows the significant influence of root zone in shaping microbial diversity. This study has reported the presence of Planctomycetes, Pirellula staleyi for the first time in the pomegranate field.

Hybrid Assembly and Annotation of the Genome of the Indian Punica granatum, a Superfood.

The wonder fruit pomegranate (Punica granatum, family Lythraceae) is one of India's economically important fruit crops that can grow in different agro-climatic conditions ranging from tropical to temperate regions. This study reports high-quality de novo draft hybrid genome assembly of diploid Punica cultivar "Bhagwa" and identifies its genomic features. This cultivar is most common among the farmers due to its high sustainability, glossy red color, soft seed, and nutraceutical properties with high market value. The draft genome assembly is about 361.76 Mb (N50 = 40 Mb), ∼9.0 Mb more than the genome size estimated by flow cytometry. The genome is 90.9% complete, and only 26.68% of the genome is occupied by transposable elements and has a relative abundance of 369.93 SSRs/Mb of the genome. A total of 30,803 proteins and their putative functions were predicted. Comparative whole-genome analysis revealed Eucalyptus grandis as the nearest neighbor. KEGG-KASS annotations indicated an abundance of genes involved in the biosynthesis of flavonoids, phenylpropanoids, and secondary metabolites, which are responsible for various medicinal properties of pomegranate, including anticancer, antihyperglycemic, antioxidant, and anti-inflammatory activities. The genome and gene annotations provide new insights into the pharmacological properties of the secondary metabolites synthesized in pomegranate. They will also serve as a valuable resource in mining biosynthetic pathways for key metabolites, novel genes, and variations associated with disease resistance, which can facilitate the breeding of new varieties with high yield and superior quality.

Gas chromatography-mass spectrometry metabolic profiling, molecular simulation and dynamics of diverse phytochemicals of Punica granatum L. leaves against estrogen receptor.

Introduction: Breast cancer is the most common type of cancer globally and its treatment with many FDA-approved synthetic drugs manifests various side effects. Alternatively, phytochemicals are natural reserves of novel drugs for cancer therapy. Punica granatum commonly known as pomegranate is a rich source of phytopharmaceuticals. Methods: The phytoconstituents of Punica granatum leaves were profiled using GC-MS/MS in the present work. Cytoscape-assisted network pharmacology of principal and prognostic biomarkers, which are immunohistochemically tested in breast cancer tissue, was carried out for the identification of protein target. Followed by, rigorous virtual screening of 145 phytoconstituents against the three ER isoforms (α, ß and γ) was performed using Discovery Studio. The docked complexes were further evaluated for their flexibility and stability using GROMACS2016 through 50 ns long molecular dynamic simulations. Results: In the current study, we report the precise and systematic GC-MS/MS profiling of phytoconstituents (19 novel metabolites out of 145) of hydromethanolic extract of Punica granatum L. (pomegranate) leaves. These phytocompounds are various types of fatty acids, terpenes, heterocyclic compounds and flavonoids. 4-coumaric acid methyl ester was identified as the best inhibitor of ER isoforms with drug-likeness and no toxicity from ADMET screening. γ-ligand binding domain complex showed the best interactions with minimum RMSD, constant Rg, and the maximum number of hydrogen bonds. Conclusion: We conclude that 4-coumaric acid methyl ester exhibits favourable drug-like properties comparable to tamoxifen, an FDA-approved breast cancer drug and can be tested further in preclinical studies.

Microbiomics and cloud-based analytics advance sustainable soil management.

Soil constitutes a major component of the agro-ecosystem. Unrestrained uses of chemical pesticides and increased human activities have contributed to unprecedented changes in soil microflora affecting productivity. Modern microbiomics has proven to be an indispensable tool to understand the adaptations underlying complex soil microbial communities and their beneficial applications. In this review, we seek to emphasize the scope of microbiomics in enhancing soil productivity by providing an overview of the various sequencing platforms considering key parameters such as the accuracy, read lengths, reads per run, time involved and weighing out their pros and cons. The advances in modern ultra-high-throughput microbiomics platforms in combination with cloud-based analytics for in-depth exploration of soil-microbe associations can help achieve sustainable soil management contributing to better plant yield and productivity.

Drug Repurposing Approaches: Existing Leads For Novel Threats And Drug Targets.

Drug Repurposing (DR) is an alternative to the traditional drug discovery process. It is cost and time effective, with high returns and low risk process that can tackle the increasing need for interventions for varied diseases and new outbreaks. Repurposing of old drugs for other diseases has gained a wider attention, as there have been several old drugs approved by FDA for new diseases. In the global emergency of COVID19 pandemic, this is one of the strategies implemented in repurposing of old anti-infective, anti-rheumatic and anti-thrombotic drugs. The goal of the current review is to elaborate the process of DR, its advantages, repurposed drugs for a plethora of disorders, and the evolution of related academic publications. Further, detailed are the computational approaches: literature mining and semantic inference, network-based drug repositioning, signature matching, retrospective clinical analysis, molecular docking and experimental phenotypic screening. We discuss the legal and economical potential barriers in DR, existent collaborative models and recommendations for overcoming these hurdles and leveraging the complete potential of DR in finding new indications.

Amelioration of antioxidant potential, toxicity, and antihyperglycemic activity of Hippophae salicifolia D. Don leaf extracts in alloxan-induced diabetic rats.

Efficacy of several plant extracts in the clinical research for modulating oxidative stress correlated with diabetes mellitus (DM) is well documented. In the present study, we investigated the in vitro antioxidant activity, toxicity, and anti-diabetic activity of methanolic extract of Hippophae salicifolia leaves in normal and alloxan-induced diabetic wistar rats. H. salicifolia leaves were found to be rich in antioxidants. The acute toxicity test of methanolic extract of H. salicifolia leaves revealed that the median lethal dose (LD50) was found to be 3.92 g/kg body weight in mice. Administration of H. salicifolia leaves at 200 mg/kg and 400 mg/kg in alloxan-induced diabetic rats illustrated significant reduction (22% and 39%, respectively) in fasting blood glucose compared to diabetic control. Both the doses were found to be effective when compared to diabetic rats. The Hippophae-treated diabetic rats showed significant increase in the endogenous antioxidant enzymes, superoxide dismutase (50% and 74%, respectively), glutathione peroxidase (57% and 41%, respectively) and decrease in malondialdehyde (33% and 15%, respectively) levels. These results suggested that the methanolic leaf extract of H. salicifolia enhanced the antioxidant defence against reactive oxygen species produced under hyperglycaemic conditions.

A study of comparative modelling, simulation and molecular dynamics of CXCR3 receptor with lipid bilayer.

The G-coupled receptors seen on the cell surface are composites with a lipid bilayer. The chemokines are kind of G-coupled receptor which majorly involved in the activation and downstream signalling of the cell. In general, many G-coupled receptors lack their 3D structures which become a hurdle in the drug designing process. In this study, comparative modelling of the CXCR3 receptor was carried out, structure evaluation was done using various tools and softwares. Additionally, molecular dynamics and docking were performed to prove the structural quality and architecture. Interestingly, the studies like toggle switch mechanism, lipid dynamics, virtual screening were carried out to find the potent antagonist for the CXCR3 receptor. During virtual screening 14,303 similar molecules were retrieved among them only four compounds have an ability to interact with a crucial amino acid residue of an antagonist. Hence, these screened compounds can serve as a drug candidate for a CXCR3 receptor, but further in vitro and in vivo studies are ought to do to prove its same efficacy.

Identification of bioactive glucose-lowering compounds of methanolic extract of Hodgsonia heteroclita fruit pulp.

We have investigated the anti-oxidative and glucose-lowering effects of 70% methanolic extract of H. heteroclita fruit pulp (MHE). Anti-oxidative property of MHE was assessed by free radical scavenging assays and compound level screening by LC-MS profiling. In silico analysis and in vivo preclinical validation were also performed using molecular docking and alloxan-induced diabetic model, respectively. MHE showed high anti-oxidant activity in DPPH radical scavenging assay with an IC50 of 0.37 µg/mL. The LC-MS profile of MHE substantiated the presence of p-hydroxy acids including benzoic, salicylic, p-coumaric, o-coumaric, caffeic, protocatechuic, gentisic, 2,4-dihydroxybenzoic, gallic, vanillic, syringic, and ferulic acids. Among these, caffeic acid was the most likely compound to interact with 1R0E at Val70, Ala83, Lys85, Gly97, Asp133, Val135, Leu188, Cys199, and Asp200, and with 1Q4L at Ile62, Ala83, Asp133, Tyr134, Val135, Arg141, and Val170. Treatment of rats with MHE showed significant reduction in serum glucose levels as compared to control rats. Taken together, the results show that MHE has compounds with anti-diabetic effect, which could be partially due to the anti-oxidant effects of the active components in MHE.

Molecular Simulation-based Combinatorial Modeling and Antioxidant Activities of Zingiberaceae Family Rhizomes.

OBJECTIVE: The main aim of this scientific report was to investigate a series of phytochemicals in silico and the pharmacology of four plants found at higher altitude in the ginger family, Zingiberaceae (incl. Costaceae) from North-East India, particularly Sikkim. First, the goal was to determine the biological activities of the four herbs (used under Zingiberaceae family) using antioxidant assays to identify the best species. Second, previously reported compounds in litero were subsequently screened for their anticancerous activities using in silico methods. MATERIALS AND METHODS: Using the methanolic extracts of herbs, quantitative detection of phytochemicals such as total phenols and total flavonoids was detected, and the free radical scavenging activity was also studied using 2,2-diphenyl-1-picryl-hydrazyl (DPPH) assay. Docking process was studied, using Discovery Studio version 3.5, to identify suitable molecules at the protein-binding sites through annealing and genetic simulation algorithms. Grids centered on active sites were obtained with spacing of 54 × 55 × 56, and 0.503 grid spacing was calculated. The methods adopted and used in this study were comparisons of Global and Local Search Methods to determine the parameters such as maximum number of 250,000 energy evaluations as well as generations of 27,000, followed by mutation and crossover rates of 0.02 and 0.80. The number of docking runs was set to 10. Molecular dynamics study was done to check the stability of the complex. RESULTS: Among all the genus of Zingiberaceae family investigated in this study, Curcuma angustifolia and Hedychium sp. exhibited the highest 537 ± 12.45; 292 ± 9.16 mg gallic acid equivalent/g total polyphenols and 38 ± 1.54; 75 ± 6.75 mg quercetin equivalent/g flavonoids, respectively. Depending on the concentration, the Hedychium sp. extract exerted the highest scavenging activity on DPPH radical (IC50 36.4 µg/mL). In silico result demonstrated that the synergetic effects of ß-phellandrene with other compounds might be responsible for its anticancerous activity. ß-phellandrene and farnesene epoxide showed bonding with Leu298, Ala302, Met336, Leu339, Leu343, Phe356, Ala302, Glu305, Met340, Leu343, Arg346, Phe356, Ile373, Ile376, Leu380, His475, Leu476, and Leu491. CONCLUSION: Based on the current available literature, this is the first study to understand the interaction of compounds found in the rhizomes of Zingiberaceae family. SUMMARY: The aqueous methanolic extract of Zingiberaceae family Curcuma angustifolia and Hedychium sp. has potent antioxidant activity as assessed by 2,2-diphenyl-1-picryl-hydrazyl assaysHedychium sp. is understood to possess more active compounds than other varietiesIn silico studies indicated synergetic effects of ß-phellandrene and other compounds for its anticancerous activity. Abbreviations used: CADD: Computer-aided drug designing; ROS: Reactive oxygen species; ADMET: Absorption, distribution, metabolism, and excretion-toxicity; FeCl3: Ferric chloride; DPPH: 2,2-diphenyl-1-picryl-hydrazyl; NaNO2: Sodium nitrite; TCA: Trichloroacetic acid; K2HPO4: Di-potassium hydrogen phosphate; H2O2: Hydrogen peroxide; KH2PO4: Potassium di-hydrogen phosphate, K2Fe (CN)6: Potassium ferricyanide; KOH: Potassium hydroxide; NaOH: Sodium hydroxide; Na2CO3: Sodium carbonate; CH3COONa: Sodium acetate; AlCl3: Aluminum chloride.

Analysis of toxic, antidiabetic and antioxidant potential of Bambusa balcooa Roxb. leaf extracts in alloxan-induced diabetic rats.

Bambusa balcooa (Poaceae) is native to India and has been used traditionally by the tribes of Northeast India to treat diabetes. The present investigation was aimed to evaluate the toxicity, anti-diabetic activity along with in vitro antioxidant activity of the leaf of B. balcooa in alloxan-induced diabetic rats and also identify active compounds by using HPLC. The acute toxicity test of aqueous extract of B. balcooa leaf revealed that the median lethal dose (LD50) of B. balcooa aqueous extract (BAQE) was 5.18 g/kg body weight in mice. Administration of BAQE at 100 and 200 mg/kg in alloxan-induced diabetic rats showed significant reduction in fasting blood glucose and glycated hemoglobin while plasma insulin level was elevated compared to diabetic control. Both the doses were effective when compared to diabetic glibenclamide rats. The BAQE treated diabetic rats showed significant increase in the endogenous antioxidant enzymes superoxide dismutase, glutathione peroxidase and decrease in malondialdehyde levels. HPLC analysis of BAQE showed the presence of rutin, gallic acid and ß sitosterol. Thus, it can be inferred from this study that BAQE possess antidiabetic and in vivo antioxidant activity. The overall activity might be possibly due to the presence of potential antioxidants.

Bamboo shoots as a nutritive boon for Northeast India: an overview.

With about 136 species, India is one among the richest countries in bamboo resources that help mankind in more than 1500 diverse ways. Although the utilization of juvenile shoots of bamboo in tribal diet of Northeast India is a very old observable fact, its numerous health benefits and potentiality remains uncharted. Apart from being delicious, the bamboo shoots are also rich in minerals and nutrient components such as carbohydrates, proteins, fiber and are low in fat and sugar which could be helpful in mitigating the problem of malnutrition. Few studies also revealed the health benefits of bamboo shoots for the treatment of cancer and cardiovascular diseases, weight loss and to improve digestion. Over and above the nutritional values of different species of bamboo shoots, the increasing inclinations towards health awareness among the consumers have emphasized its utilization in modern diet as a health food for boosting the nutritional security. Thus, in the present review, the nutraceutical potentiality of bamboo shoots is explored alongside its various qualities.

Recent Updates on Computer-aided Drug Discovery: Time for a Paradigm Shift.

Computer-Aided Drug Designing (CADD) has gained a wide popularity among biologists and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce cost, time and speed up the early stage development of biologically new active molecules. In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and enzyme as targets, types of CADD: Structure Based Drug Designing (SBDD), Ligand Based Drug Designing (LBDD), Pharmacophore based drug designing (PBDD) and Fragment Based Drug Designing (FBDD), theory behind the types of CADD and their applications. The review also focuses on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major role in identifying the drug like molecules. Currently in pharmaceutical sciences computational tools and software are exhibiting imperative role in the different stages of drug discovery hence the review throws light on various commercial and freeware available for each step of CADD.

Toxicological Evaluation of Emblica officinalis Fruit Extract and its Anti-inflammatory and Free Radical Scavenging Properties.

BACKGROUND: Emblica officinalis (Euphorbiaceae), popularly known as Indian gooseberry or "Amla" in India, is used in Ayurveda as "rejuvenating herb" since ancient times. OBJECTIVE: This study was carried out to estimate toxicity, anti-inflammatory, and antioxidative activities of the methanolic extract of Emblica officinalis fruit (MEO) in an animal model. MATERIALS AND METHODS: Antioxidative property of MEO was assessed by in vitro assays such as phosphomolybdenum assay (total antioxidant capacity), free radical scavenging assays 1,1-diphenyl-2-picrylhydrazyl and 2,2'-azino-bis and 3-ethylbenzthiazoline-6-sulphonic acid (DPPH and ABTS method) and lipid peroxidation assay (LPO). The anti-inflammatory property was evaluated by carrageenan-induced acute inflammation in rats by measuring rat paw volume at different time intervals and toxicological analysis using mice. RESULTS AND DISCUSSION: High performance liquid chromatography studies revealed the presence of gallic acid (2.10%), mucic acid (4.90%), ellagic acid (2.10%), quercetin (28.00%), rutin (3.89%), and ß-glucogallin (1.46%). MEO showed highest antioxidant activities by using DPPH (17.33-89.00%), ABTS (23.03-94.16%), nitric oxide scavenging activity (12.94-70.16%), LPO (56.54%), and phosphomolybdenum assay (142 ± 6.09 µg/ml). The LD50 was found to be approximately 1125 mg/kg (p.o). High dose of MEO showed significant reduction (72.71%) in the inflammation after 4 h of treatment, which was comparable to diclofenac (10 mg/kg) (61.57%) treated group. Significant reduction (P < 0.05) in the inflammatory cytokine (interleukin-1ß and tumor necrosis factor-α) markers were also observed (57.25% and 35.41%, respectively) in serum of MEO treated animals as compared to control. CONCLUSION: Taken together, phenolic compounds of MEO may serve as a potential herbal drug for amelioration of acute inflammation due to their modulatory action on free radicals. SUMMARY: The methanolic extract of Emblica officinalis fruit (MEO) has potent antioxidant activity as assessed by DPPH, ABTS and LPO assaysMEO has potent anti-inflammatory activity in carrageenan induced paw edema modelThe phenolic compounds of MEO might be a potential herbal drug for amelioration of acute inflammation. Abbreviations used: ROS, reactive oxygen species; RNS, reactive nitrogen species, LPO, lipid peroxidation, NO, nitric oxide, IL, interleukin; TNF α tumor necrosis factor alpha; NSAIDs, nonsteroidal anti inflammatory drugs; AA, ascorbic acid; MEO, methanolic extract of Emblica officinalis fruit; ABTS+; 2,2' azino bis 3 ethylbenzthiazoline 6 sulphonic acid; DPPH, 1,1 diphenyl 2 picrylhydrazyl; HPLC, high performance liquid chromatography; MDA, malondialdehyde; DMSO, dimethyl sulphoxide; ELISA, enzyme linked immunosorbent assay.

Molecular docking studies of anti-cancerous candidates in Hippophae rhamnoides and Hippophae salicifolia.

Actinorhizal plants contain numerous antioxidants that may play a crucial role in preventing the formation of tumors. H-Ras p21, a member of the Ras-GTPase family, is a promising target to treat various kinds of cancers. An in silico docking study was carried out to identify the inhibitory potential of compounds of these plants against H-Ras by using Discovery Studio 3.5 and by using Autodock 4.2. Docking studies revealed that four compounds, isorhamnetin-7-rhamnoside, quercetin-3-glucoside-7-rhamnoside (present in H. rhamnoides), zeaxanthin, and translutein (present in H. salicifolia) significantly bind with binding energies -17.1534, -14.7936, -10.2105 and -17.2217 Kcal/mol, respectively, even though they slightly deviate from Lipinski's rule. Absorption, distribution, metabolism, excretion and toxicity (ADME/tox) analyses of these compounds and their stereoisomers showed that they were less toxic and non-mutagenic. Amongst them, isorhamntein-7-rhamnoside showed hepatotoxicity. Hence, these compounds can be further investigated in vivo to optimize their formulation and concentration and to develop potential chemical entities for the prevention and treatment of cancers.

Rosmarinic Acid, a New Polyphenol from Baccaurea ramiflora Lour. Leaf: A Probable Compound for Its Anti-Inflammatory Activity.

Despite several pharmacological applications of Baccaurea ramiflora Lour., studies on the influence of its polyphenol content on pharmacological activity such as anti-inflammatory properties have been scarce. Here we evaluated in vitro antioxidant activity, poyphenolics by HPLC and the anti-inflammatory potential of the methanolic leaf extract of Baccaurea ramiflora (BME) and its protective effects in carrageenan-induced paw edema model of inflammation in rats. The BME extract contained 79.06 ± 0.03 mg gallic acid equivalent (GAE)/g total polyphenols, 28.80 ± 0.01 mg quercetin equivalent (QE)/g flavonoid and 29.42 ± 0.01 µg cathechin equivalent/g proanthocyanidin respectively and rosmarinic acid (8 mg/kg) as a main component was identified by HPLC. Results demonstrate that administration of BME at the dose of 200 mg/kg can reduce paw edema by over 63%, and it exhibits a dose-response effect. Depending on concentration, the extract exerted scavenging activity on DPPH radical (IC50 36.4 µg/mL), significantly inhibited IL-1ß (4.4 pg/mg protein) and TNF-α (0.21 ng/µg protein). Therefore, we conclude BME causes a substantial reduction of inflammation in in vivo models. We propose that rosmarinic acid and similar phenolic compounds may be useful in the therapy of inflammation-related injuries.

Identification of anti-cancer targets of eco-friendly waste Punica granatum peel by dual reverse virtual screening and binding analysis.

BACKGROUND: Punica granatum (family: Lythraceae) is mainly found in Iran, which is considered to be its primary centre of origin. Studies on pomegranate peel have revealed antioxidant, anti-inflammatory, anti- angiogenesis activities, with prevention of premature aging and reducing inflammation. In addition to this it is also useful in treating various diseases like diabetes, maintaining blood pressure and treatment of neoplasms such as prostate and breast cancer. OBJECTIVES: In this study we identified anti-cancer targets of active compounds like corilagin (tannins), quercetin (flavonoids) and pseudopelletierine (alkaloids) present in pomegranate peel by employing dual reverse screening and binding analysis. MATERIALS AND METHODS: The potent targets of the pomegranate peel were annotated by the PharmMapper and ReverseScreen 3D, then compared with targets identified from different Bioassay databases (NPACT and HIT's). Docking was then further employed using AutoDock pyrx and validated through discovery studio for studying molecular interactions. RESULTS: A number of potent anti-cancerous targets were attained from the PharmMapper server according to their fit score and from ReverseScreen 3D server according to decreasing 3D scores. CONCLUSION: The identified targets now need to be further validated through in vitro and in vivo studies.

In silico-based combinatorial pharmacophore modelling and docking studies of GSK-3ß and GK inhibitors of Hippophae.

Type 2 diabetes is an inevitably progressive disease, with irreversible beta cell failure. Glycogen synthase kinase and Glukokinase, two important enzymes with diverse biological actions in carbohydrate metabolism, are promising targets for developing novel antidiabetic drugs. A combinatorial structure-based molecular docking and pharmacophore modelling study was performed with the compounds of Hippophae salicifolia and H. rhamnoides as inhibitors. Docking with Discovery Studio 3.5 revealed that two compounds from H. salicifolia, viz Lutein D and an analogue of Zeaxanthin, and two compounds from H. rhamnoides, viz Isorhamnetin-3-rhamnoside and Isorhamnetin-7-glucoside, bind significantly to the GSK-3 beta receptor and play a role in its inhibition; whereas in the case of Glucokinase, only one compound from both the plants, i.e. vitamin C, had good binding characteristics capable of activation. The results help to understand the type of interactions that occur between the ligands and the receptors. Toxicity predictions revealed that none of the compounds had hepatotoxic effects and had good absorption as well as solubility characteristics. The compounds did not possess plasma protein-binding, crossing blood-brain barrier ability. Further, in vivo and in vitro studies need to be performed to prove that these compounds can be used effectively as antidiabetic drugs.