scholarly journals In vitro and in silico anti-dengue activity of compounds obtained from Psidium guajava through bioprospecting

2019 ◽  
Vol 19 (1) ◽  
Author(s):  
Andrea Isabel Trujillo-Correa ◽  
Diana Carolina Quintero-Gil ◽  
Fredyc Diaz-Castillo ◽  
Winston Quiñones ◽  
Sara M. Robledo ◽  
...  
Keyword(s):  
Gallic Acid ◽  
Treatment Strategy ◽  
In Silico ◽  
Antiviral Effect ◽  
Psidium Guajava ◽  
Caribbean Coast ◽  
Ethanolic Extracts ◽  
Pharmacological Potential ◽  
Experimental Strategies

Abstract Background For decades, bioprospecting has proven to be useful for the identification of compounds with pharmacological potential. Considering the great diversity of Colombian plants and the serious worldwide public health problem of dengue—a disease caused by the dengue virus (DENV)—in the present study, we evaluated the anti-DENV effects of 12 ethanolic extracts derived from plants collected in the Colombian Caribbean coast, and 5 fractions and 5 compounds derived from Psidium guajava. Methods The cytotoxicity and antiviral effect of 12 ethanolic extracts derived from plants collected in the Colombian Caribbean coast was evaluated in epithelial VERO cells. Five fractions were obtained by open column chromatography from the ethanolic extract with the highest selectivity index (SI) (derived from P. guajava, SI: 128.2). From the fraction with the highest selectivity (Pg-YP-I-22C, SI: 35.5), five compounds were identified by one- and two-dimensional nuclear magnetic resonance spectroscopy. The antiviral effect in vitro of the fractions and compounds was evaluated by different experimental strategies (Pre- and post-treatment) using non-toxic concentrations calculated by MTT method. The DENV inhibition was evaluated by plate focus assay. The results were analyzed by means of statistical analysis using Student’s t-test. Finally the antiviral effect in Silico was evaluated by molecular docking. Results In vitro evaluation of these compounds showed that three of them (gallic acid, quercetin, and catechin) were promising antivirals as they inhibit the production of infectious viral particles via different experimental strategies, with the best antiviral being catechin (100% inhibition with a pre-treatment strategy and 91.8% with a post-treatment strategy). When testing the interactions of these compounds with the viral envelope protein in silico by docking, only naringin and hesperidin had better scores than the theoretical threshold of − 7.0 kcal/mol (− 8.0 kcal/mol and − 8.2 kcal/mol, respectively). All ligands tested except gallic acid showed higher affinity to the NS5 protein than the theoretical threshold. Conclusion Even though bioprospecting has recently been replaced by more targeted tools for identifying compounds with pharmacological potential, our results show it is still useful for this purpose. Additionally, combining in vitro and in silico evaluations allowed us to identify promising antivirals as well as their possible mechanisms of action.

scholarly journals Antiviral properties of chalcones and their synthetic derivatives: a mini review

Pharmacia ◽  
2020 ◽  
Vol 67 (4) ◽  
pp. 325-337
Author(s):  
Radoslav Marinov ◽  
Nadezhda Markova ◽  
Stefka Krumova ◽  
Kamelia Yotovska ◽  
Maya M. Zaharieva ◽  
...  
Keyword(s):  
Antiviral Effect ◽  
Mechanisms Of Action ◽  
General Information ◽  
Structural Requirements ◽  
Aromatic Ketones ◽  
Antiviral Activities ◽  
Induction Of Apoptosis ◽  
Pharmacological Potential ◽  
Synthetic Derivatives

Chalcones (natural or synthetic derivatives) are aromatic ketones possessing a central backbone that form a core for variety important compounds with different substitutions. Recent scientific advances show that chalcones exhibit different bio-medical activities, including antiviral, which is related to the variety substitutions. This review provides general information on the origin, sources, virucidal and direct antiviral properties of chalcones in vitro, as well as a brief overview of the possible application and molecular modes of action of these compounds. The antiviral effect of chalcones probably results from the disruption of the different stage of viral replication cycle, inhibition of viral or cell enzymes, induction of apoptosis and others. Structural requirements for antiviral activities vary according to the mechanisms of action. Based on the published information, it could be considered that synthetic chalcones are very perspective antiviral candidates and deserve further studies for elucidating of their pharmacological potential.

Modulation of hemostasis by inhibiting enzymes with the extract of Averrhoa carambola leaves

2021 ◽  
Vol 9 (4) ◽  
pp. 384-396
Author(s):  
Daniela Aparecida Oliveira ◽  
Pedro Henrique Souza Cesar ◽  
Marcus Vinicius Cardoso Trento ◽  
Mariana Aparecida Braga ◽  
Silvana Marcussi
Keyword(s):  
Phenolic Compounds ◽  
Herbal Medicines ◽  
Human Organism ◽  
Averrhoa Carambola ◽  
Phospholipases A2 ◽  
Physiological Processes ◽  
Ethanolic Extracts ◽  
Medicinal Properties ◽  
Pharmacological Potential

Herbal medicines represent an advantageous alternative for the prevention and treatment of several diseases when compared to allopathic medicines. Averrhoa carambola (Oxalidaceae) is a plant rich in phenolic compounds and popularly known for its medicinal properties such as anti-inflammatory, antioxidant, and hypoglycemic. Different enzymes of the human organism participate in physiological processes which involve hemostasis, inflammation, and formation of new tissue. These enzymes are highlighted as pharmaceutical targets for the treatment of numerous pathologies. The present work evaluated the aqueous and ethanolic extracts from A. carambola leaves on phospholipase, hemolytic, caseinolytic, thrombolytic, coagulant, and fibrinogenolytic activities induced by phospholipases A2 and proteases. Phenolic compounds and total flavonoids were quantified in the aqueous and ethanolic extracts of the leaves of Averrhoa carambola. These extracts were evaluated, in vitro, on phospholipase, proteolytic, hemolytic, thrombolytic and fibrinogenolytic activities induced by snake venoms. The results confirm the pharmacological potential of A. carambola since the extracts were able to modulate all evaluated activities related to hemostasis through inhibitions or potentiation of the enzymatic activities (phospholipases A2 and proteases). The constituents of A. carambola may act interfering in processes such as coagulation, thrombus dissolution, and fibrinogenolysis.

scholarly journals Investigating the Inhibitory Aspects of Metformin/Curcumin Co-Treatment through Convergence of In-Silico and In-Vitro Approaches

2019 ◽  
Author(s):  
Farzaneh Afzali ◽  
Zahra Nayeri ◽  
Zarrin Minuchehr ◽  
Mossa Gardaneh
Keyword(s):  
Treatment Strategy ◽  
In Silico ◽  
Treatment Optimization ◽  
Risk Of Death ◽  
Viability Assay ◽  
Mcf7 Cell Line ◽  
Underlying Mechanisms ◽  
Pathway Analyses ◽  
Functional Mechanisms

ABSTRACTNearly 16% of people with breast cancer (BC) have Diabetes Mellitus type 2 (DM2) and are at a higher risk of death worldwide. Their common regulatory factors and functional mechanisms can be targeted applying multi-target drugs including Metformin (MTFN) and Curcumin (CURC). In this study, we used in-silico approaches to study the potential underlying mechanisms of this co-treatment strategy on BC and DM2 in order to introduce novel therapeutic targets.The total number of 48 shared differentially expressed genes (17 up-regulated and 31 down-regulated) were identified through establishing diseases’ protein-protein network and BC RNA-sequencing expression data. The integration of functional clustering and pathway analyses revealed that the most involved cellular pathways and processes are regard to cells’ proliferation, death, migration, and response to external stimulus. Afterwards, the MTFN/CURC correlation and co-treatment optimization was probed through response surface methodology (RSM) based on MCF7 cell line and confirmed by MDA-MB-231. Combination index calculation by MTT viability assay proved supportive effects on both cell lines. The superior apoptotic potential of co-treatment compared to single treatments was shown on inhibition of MCF7 proliferation and induction of cell death demonstrated by cell body co-staining and flow cytometry as well as gene expression analysis via RT-PCR. Furthermore, wound-healing scratch assay showed that this co-treatment has a slightly higher effect on migration inhibition compared to single treatments.In conclusion, our study used in-silico and in-vitro approaches and introduced a potential regulatory panel between BC and DM2. We also provided a linear model and equation that show the positive relation of drugs’ co-treatment. The proposed co-treatment strategy successfully controlled the biological processes under investigation.

scholarly journals Thermodynamic stability, in-vitro permeability, and in-silico molecular modeling of the optimal Elaeis guineensis leaves extract water-in-oil nanoemulsion

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Nissha Bharrathi Romes ◽  
Roswanira Abdul Wahab ◽  
Mariani Abdul Hamid ◽  
Habeebat Adekilekun Oyewusi ◽  
Nurul Huda ◽  
...  
Keyword(s):  
Stratum Corneum ◽  
Gallic Acid ◽  
In Silico ◽  
Ostwald Ripening ◽  
Elaeis Guineensis ◽  
Binding Energies ◽  
Skin Hydration ◽  
Total Phenolic ◽  
Release Mechanism

AbstractNanoemulsion is a delivery system used to enhance bioavailability of plant-based compounds across the stratum corneum. Elaeis guineensis leaves are rich source of polyphenolic antioxidants, viz. gallic acid and catechin. The optimal E. guineensis leaves extract water-in-oil nanoemulsion was stable against coalescence, but it was under significant influence of Ostwald ripening over 90 days at 25 °C. The in-vitro permeability revealed a controlled and sustained release of the total phenolic compounds (TPC) of EgLE with a cumulative amount of 1935.0 ± 45.7 µgcm−2 after 8 h. The steady-state flux and permeation coefficient values were 241.9 ± 5.7 µgcm−2 h−1 and 1.15 ± 0.03 cm.h−1, respectively. The kinetic release mechanism for TPC of EgLE was best described by the Korsmeyer–Peppas model due to the highest linearity of R2 = 0.9961, indicating super case II transport mechanism. The in-silico molecular modelling predicted that the aquaporin-3 protein in the stratum corneum bonded preferably to catechin over gallic acid through hydrogen bonds due to the lowest binding energies of − 57.514 kcal/mol and − 8.553 kcal/mol, respectively. Thus, the in-silico study further verified that catechin could improve skin hydration. Therefore, the optimal nanoemulsion could be used topically as moisturizer to enhance skin hydration based on the in-silico prediction.

In silico and in vitro studies to elucidate the role of 1HYN and 1QKI activity in BPA induced toxicity and its amelioration by Gallic acid

Chemosphere ◽  
2020 ◽  
Vol 241 ◽  
pp. 125076
Author(s):  
Mrugesh Trivedi ◽  
Druma Vaidya ◽  
Chirag Patel ◽  
Sagar Prajapati ◽  
Jyotindra Bhatt
Keyword(s):  
Gallic Acid ◽  
In Silico ◽  
In Vitro Studies

In vitro e in silico evaluation of the inhibition of Staphylococcus aureus efflux pumps by caffeic and gallic acid

2018 ◽  
Vol 57 ◽  
pp. 22-28 ◽  
Author(s):  
Joycy F.S. dos Santos ◽  
Saulo R. Tintino ◽  
Thiago S. de Freitas ◽  
Fábia F. Campina ◽  
Irwin R. de A. Menezes ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Gallic Acid ◽  
In Silico ◽  
Efflux Pumps

scholarly journals The Antiviral and Virucidal Activities of Voacangine and Structural Analogs Extracted from Tabernaemontana cymosa Depend on the Dengue Virus Strain

Plants ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1280
Author(s):  
Laura Milena Monsalve-Escudero ◽  
Vanessa Loaiza-Cano ◽  
Maria Isabel Zapata-Cardona ◽  
Diana Carolina Quintero-Gil ◽  
Estiven Hernández-Mira ◽  
...  
Keyword(s):  
Dengue Virus ◽  
Virus Strain ◽  
In Silico ◽  
Treatment Approach ◽  
Combined Treatment ◽  
Antiviral Effect ◽  
E Protein ◽  
In Silico Studies ◽  
Pre Treatment

Currently, no specific licensed antiviral exists for treating the illness caused by dengue virus (DENV). Therefore, the search for compounds of natural origin with antiviral activity is an important area of research. In the present study, three compounds were isolated and identified from seeds of Tabernaemontana cymosa plants. The in vitro antiviral effect of those compounds and voacangine against different DENV strains was assessed using different experimental approaches: compounds added before the infection (Pre), at the same time with the virus (Trans), after the infection (Post) or compounds present in all moments of the experiment (Pre-Trans-Post, Combined treatment). In silico studies (docking and molecular dynamics) were also performed to explain the possible antiviral mechanisms. The identified compounds were three structural analogs of voacangine (voacangine-7-hydroxyindolenine, rupicoline and 3-oxo-voacangine). In the Pre-treatment, only voacangine-7-hydroxyindolenine and rupicoline inhibited the infection caused by the DENV-2/NG strain (16.4% and 29.6% infection, respectively). In the Trans-treatment approach, voacangine, voacangine-7-hydroxyindolenine and rupicoline inhibited the infection in both DENV-2/NG (11.2%, 80.4% and 75.7% infection, respectively) and DENV-2/16681 infection models (73.7%, 74.0% and 75.3% infection, respectively). The latter strain was also inhibited by 3-oxo-voacangine (82.8% infection). Moreover, voacangine (most effective virucidal agent) was also effective against one strain of DENV-1 (DENV-1/WestPac/74) and against the third strain of DENV-2 (DENV-2/S16803) (48.5% and 32.4% infection, respectively). Conversely, no inhibition was observed in the post-treatment approach. The last approach (combined) showed that voacangine, voacangine-7-hydroxyindolenine and rupicoline inhibited over 90% of infections (3.5%, 6.9% and 3.5% infection, respectively) of both strains (DENV-2/NG and DENV-2/16681). The free energy of binding obtained with an in silico approach was favorable for the E protein and compounds, which ranged between −5.1 and −6.3 kcal/mol. Finally, the complex formed between DENV-2 E protein and the best virucidal compound was stable for 50 ns. Our results show that the antiviral effect of indole alkaloids derived from T. cymose depends on the serotype and the virus strain.

Sign in / Sign up

Export Citation Format

Share Document