scholarly journals Saponins from Quillaja saponaria and Quillaja brasiliensis: Particular Chemical Characteristics and Biological Activities

Molecules ◽  
2019 ◽  
Vol 24 (1) ◽  
pp. 171 ◽  
Author(s):  
Juliane Deise Fleck ◽  
Andresa Heemann Betti ◽  
Francini Pereira Da Silva ◽  
Eduardo Artur Troian ◽  
Cristina Olivaro ◽  
...  
Keyword(s):  
Vaccine Development ◽  
Cytotoxic T Lymphocyte ◽  
Biological Activities ◽  
Biological Properties ◽  
Industrial Applications ◽  
Chemical Characteristics ◽  
Antigen Uptake ◽  
Quillaja Saponaria ◽  
Discovery Research ◽  
Drug Discovery Research

Quillaja saponaria Molina represents the main source of saponins for industrial applications. Q. saponaria triterpenoids have been studied for more than four decades and their relevance is due to their biological activities, especially as a vaccine adjuvant and immunostimulant, which have led to important research in the field of vaccine development. These saponins, alone or incorporated into immunostimulating complexes (ISCOMs), are able to modulate immunity by increasing antigen uptake, stimulating cytotoxic T lymphocyte production (Th1) and cytokines (Th2) in response to different antigens. Furthermore, antiviral, antifungal, antibacterial, antiparasitic, and antitumor activities are also reported as important biological properties of Quillaja triterpenoids. Recently, other saponins from Q. brasiliensis (A. St.-Hill. & Tul.) Mart. were successfully tested and showed similar chemical and biological properties to those of Q. saponaria barks. The aim of this manuscript is to summarize the current advances in phytochemical and pharmacological knowledge of saponins from Quillaja plants, including the particular chemical characteristics of these triterpenoids. The potential applications of Quillaja saponins to stimulate further drug discovery research will be provided.

Synthetic Strategies and Biological Potential of Coumarin-Chalcone Hybrids: A New Dimension to Drug Design

2020 ◽  
Vol 24 (4) ◽  
pp. 402-438
Author(s):  
Sharda Pasricha ◽  
Pragya Gahlot
Keyword(s):  
Drug Discovery ◽  
Chemical Potential ◽  
Wide Spectrum ◽  
Biological Properties ◽  
Sar Studies ◽  
Discovery Research ◽  
Biological Potential ◽  
Drug Discovery Research ◽  
Hybrid Molecules ◽  
Agent Development

Privileged scaffolds are ubiquitous as effective templates in drug discovery regime. Natural and synthetically derived hybrid molecules are one such attractive scaffold for therapeutic agent development due to their dual or multiple modes of action, minimum or no side effects, favourable pharmacokinetics and other advantages. Coumarins and chalcone are two important classes of natural products affording diverse pharmacological activities which make them ideal templates for building coumarin-chalcone hybrids as effective biological scaffold for drug discovery research. Provoked by the promising medicinal application of hybrid molecules as well as those of coumarins and chalcones, the medicinal chemists have used molecular hybridisation strategy to report dozens of coumarin- chalcone hybrids with a wide spectrum of biological properties including anticancer, antimicrobial, antimalarial, antioxidant, anti-tubercular and so on. The present review provides a systematic summary on synthetic strategies, biological or chemical potential, SAR studies, some mechanisms of action and some plausible molecular targets of synthetic coumarin-chalcone hybrids published from 2001 till date. The review is expected to assist medicinal chemists in the effective and successful development of coumarin- chalcone hybrid based drug discovery regime.

scholarly journals Custom ML Module of AIDrugApp for Molecular Identification, Descriptor Calculation, and Building ML/DL QSAR Models

2021 ◽  
Author(s):  
Divya Karade
Keyword(s):  
Molecular Identification ◽  
Chemical Space ◽  
Biological Properties ◽  
Free Access ◽  
The Novel ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Qsar Models ◽  
Efficient Exploration ◽  
Tools And Techniques

Computer-aided drug design (CADD) techniques continue to struggle to provide a useful advance in the area of drug development due to the difficulties in an efficient exploration of the vast drug-like chemical space to uncover new chemical compounds with desired biological properties. Other challenges that users must overcome in order to fully use the potential of CADD tools and techniques include a lack of completely autonomous methods, the necessity for retraining even after deployment, and their lack of interpretability. To solve this issue, we created the ‘Custom ML Tools’ integrated within the framework of ‘AIDrugAPP’. ‘Custom ML Tools’ includes four modules: ‘Mol Identifier’, ‘DesCal’, ‘AutoDL’, and ‘Auto-Multi-ML’ which give users free access to molecular identification using SMILES and compound names, similarity search, descriptor calculation, the building of ML/DL QSAR models, and their usage in predicting new data. The study demonstrates the potential of the novel tool for computational investigations in drug discovery research. The WebApp with its modules has therefore been made available for public use at: https://sars-covid-app.herokuapp.com/

scholarly journals Selective Cytotoxic Activity of Synthetic Natural Cyclopeptides on HCT11 and B16F10 Cells

2018 ◽  
Vol 10 (6) ◽  
Author(s):  
Sunil Singh ◽  
Kaushal K. Chandrul ◽  
Rajiv Dahiya
Keyword(s):  
Enzyme Inhibitors ◽  
Biological Activities ◽  
Parent Drug ◽  
Skin Melanoma ◽  
Lead Compounds ◽  
B16f10 Cells ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Messenger Molecules ◽  
Cause Of Deaths

Peptides are natural messenger molecules of human body and hence ideal lead compounds for the initiation of drug discovery research. They are the important organic compounds with potent biological activities. Peptides functions as hormones, enzymes enzyme inhibitors, or substrates or growth inhibitors or promoters, neurotransmitters and immunomodulators. Investigation of new and more potent analogs of molecules with already established activities from a key part of research in pharmaceutical field. It’s brings many modifications by manipulates the parent molecules structures serves to increase the activity of the compound, also eliminate adverse effect or toxicity associated with the parent drug. Cancer is the leading cause of deaths in world, We evaluated four natural cyclopeptides Diandrine A, Diandrine C, Fanlizhicyclopeptide A, Fanlizhicyclopeptide B, for cytotoxicity against HCT116 (Human Colorectal Carcinoma) and B16F10 (musculus skin melanoma) cells.

scholarly journals Manganese salts function as potent adjuvants

2021 ◽  
Author(s):  
Rui Zhang ◽  
Chenguang Wang ◽  
Yukun Guan ◽  
Xiaoming Wei ◽  
Mengyin Sha ◽  
...  
Keyword(s):  
T Cell ◽  
Immune Responses ◽  
Cytotoxic T Lymphocyte ◽  
Biological Activities ◽  
Lymphocyte Activation ◽  
Secretory Iga ◽  
Antigen Uptake ◽  
Cellular Immune Responses ◽  
Manganese Salts ◽  
Cellular Immune

AbstractAluminum-containing adjuvants have been used for nearly 100 years to enhance immune responses in billions of doses of vaccines. To date, only a few adjuvants have been approved for use in humans, among which aluminum-containing adjuvants are the only ones widely used. However, the medical need for potent and safe adjuvants is currently continuously increasing, especially those triggering cellular immune responses for cytotoxic T lymphocyte activation, which are urgently needed for the development of efficient virus and cancer vaccines. Manganese is an essential micronutrient required for diverse biological activities, but its functions in immunity remain undefined. We previously reported that Mn2+ is important in the host defense against cytosolic dsDNA by facilitating cGAS-STING activation and that Mn2+ alone directly activates cGAS independent of dsDNA, leading to an unconventional catalytic synthesis of 2′3′-cGAMP. Herein, we found that Mn2+ strongly promoted immune responses by facilitating antigen uptake, presentation, and germinal center formation via both cGAS-STING and NLRP3 activation. Accordingly, a colloidal manganese salt (Mn jelly, MnJ) was formulated to act not only as an immune potentiator but also as a delivery system to stimulate humoral and cellular immune responses, inducing antibody production and CD4+/CD8+ T-cell proliferation and activation by either intramuscular or intranasal immunization. When administered intranasally, MnJ also worked as a mucosal adjuvant, inducing high levels of secretory IgA. MnJ showed good adjuvant effects for all tested antigens, including T cell-dependent and T cell-independent antigens, such as bacterial capsular polysaccharides, thus indicating that it is a promising adjuvant candidate.

In silico, in-vitro and in vivo screening of biological activities of citral

2020 ◽  
pp. 1-10 ◽  
Author(s):  
Shagufta Habib ◽  
Pawan Gupta ◽  
Sana Shafi Bhat ◽  
Jeena Gupta
Keyword(s):  
In Silico ◽  
Biological Activities ◽  
In Silico Analysis ◽  
Biological Properties ◽  
Docking Studies ◽  
Industrial Applications ◽  
Yeast Cells ◽  
Cam Assay

Abstract. Citral, one of the main components of lemongrass oil (65–85%), is known to possess various medicinal properties like enhancing skin health and vision-improvement. It also acts as flavoring agent, used in perfumes and skin care products. The objective of this work was to elucidate the biological properties of citral at molecular level using an integrated in silico, in vitro and in vivo approaches. To elucidate this in silico molecular docking studies were performed with in vitro validation by DPPH scavenging activity, MTT assays, enzymatic assays and Chorio Allantoic Membrane (CAM) assay. The in silico analysis demonstrated the potential binding of citral with PPARγ ligand binding domain and vascular endothelial growth factor receptors (VEGFR-1 and VEGFR-2). Citral is already a proven anti-oxidant which is further confirmed by increased DPPH inhibition with increased citral concentration (IC50: 6.9 ± 1.68 μg/ml, p < 0.05). The results demonstrated that citral protect yeast cells from cytotoxic effects of hydrogen peroxide and also increase the activities of antioxidant enzymes like GST, SOD and LPO. It was also demonstrated to be cytotoxic to cancerous HeLa cells (IC50: 3.9 ± 0.38 μM, p < 0.01) and was found anti-angiogenic by CAM assay. This study highlights many important pharmaceutical properties of citral which can be explored further to increase its industrial applications.

scholarly journals Antiviral and Immunomodulation Effects of Artemisia

Medicina ◽  
2021 ◽  
Vol 57 (3) ◽  
pp. 217
Author(s):  
Suhas G. Kshirsagar ◽  
Rammohan V. Rao
Keyword(s):  
Drug Discovery ◽  
Biological Activities ◽  
Nobel Committee ◽  
Pubmed Central ◽  
New Class ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
The Family ◽  
Infection And Inflammation ◽  
The Subject

Background and Objectives: Artemisia is one of the most widely distributed genera of the family Astraceae with more than 500 diverse species growing mainly in the temperate zones of Europe, Asia and North America. The plant is used in Chinese and Ayurvedic systems of medicine for its antiviral, antifungal, antimicrobial, insecticidal, hepatoprotective and neuroprotective properties. Research based studies point to Artemisia’s role in addressing an entire gamut of physiological imbalances through a unique combination of pharmacological actions. Terpenoids, flavonoids, coumarins, caffeoylquinic acids, sterols and acetylenes are some of the major phytochemicals of the genus. Notable among the phytochemicals is artemisinin and its derivatives (ARTs) that represent a new class of recommended drugs due to the emergence of bacteria and parasites that are resistant to quinoline drugs. This manuscript aims to systematically review recent studies that have investigated artemisinin and its derivatives not only for their potent antiviral actions but also their utility against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Materials andMethods: PubMed Central, Scopus and Google scholar databases of published articles were collected and abstracts were reviewed for relevance to the subject matter. Conclusions: The unprecedented impact that artemisinin had on public health and drug discovery research led the Nobel Committee to award the Nobel Prize in Physiology or Medicine in 2015 to the discoverers of artemisinin. Thus, it is clear that Artemisia’s importance in indigenous medicinal systems and drug discovery systems holds great potential for further investigation into its biological activities, especially its role in viral infection and inflammation.

scholarly journals Unlocking the Health Potential of Microalgae as Sustainable Sources of Bioactive Compounds

2021 ◽  
Vol 22 (9) ◽  
pp. 4383
Author(s):  
Assunta Saide ◽  
Kevin A. Martínez ◽  
Adrianna Ianora ◽  
Chiara Lauritano
Keyword(s):  
Current Knowledge ◽  
Biological Activities ◽  
Industrial Applications ◽  
Chemical Characteristics ◽  
Primary And Secondary Metabolism ◽  
Prevention And Treatment ◽  
Potential Benefits ◽  
Enzymatic Pathways

Microalgae are known to produce a plethora of compounds derived from the primary and secondary metabolism. Different studies have shown that these compounds may have allelopathic, antimicrobial, and antipredator activities. In addition, in vitro and in vivo screenings have shown that several compounds have interesting bioactivities (such as antioxidant, anti-inflammatory, anticancer, and antimicrobial) for the possible prevention and treatment of human pathologies. Additionally, the enzymatic pathways responsible for the synthesis of these compounds, and the targets and mechanisms of their action have also been investigated for a few species. However, further research is necessary for their full exploitation and possible pharmaceutical and other industrial applications. Here, we review the current knowledge on the chemical characteristics, biological activities, mechanism of action, and the enzymes involved in the synthesis of microalgal metabolites with potential benefits for human health.

One-pot Synthesis of Pyrano[2,3-c]pyrazole Derivatives via Multicomponent Reactions (MCRs) and their Applications in Medicinal Chemistry

2021 ◽  
Vol 19 ◽  
Author(s):  
Swapan Kumar Biswas ◽  
Debasis Das
Keyword(s):  
Multicomponent Reactions ◽  
Medicinal Chemistry ◽  
Biological Activities ◽  
Biologically Active ◽  
Pyrazole Derivatives ◽  
One Pot ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Biological Interest ◽  
Derivatives Of

Background: Many pyrano[2,3-c]pyrazole derivatives display diverse biological activities and some of them are known as anticancer, analgesic, anticonvulsant, antimicrobial, anti-inflammatory, and anti-malarial agents. In recent years, easy convergent, multicomponent reactions (MCRs) have been adopted to make highly functionalizedpyrano[2,3-c]pyrazole derivatives of biological interest. The synthesis of 1,4-dihydropyrano[2,3-c]pyrazole (1,4-DHPP, 2), 2,4-dihydropyrano[2,3-c]pyrazole (2,4-DHPP, 3), 4-hydroxypyrano[2,3-c]pyrazole (4-HPP, 4) derivatives, 1,4,4-substitied pyranopyrazole (SPP, 5) were reported via two-, three-, four- and five-component reactions (MCRs). Methods: This review article compiles the preparation of pyrano[2,3-c]pyrazole derivatives, and it highlights the applications of various pyrano[2,3-c]pyrazole derivatives in medicinal chemistry. Results: Varieties of pyrano[2,3-c]pyrazole derivatives were achieved via “One-pot” multicomponent reactions (MCRs). Different reaction conditions in the presence of a catalyst or without catalysts were adapted to prepare the pyrano[2,3-c]pyrazole derivatives. Conclusion: Biologically active pyrano[2,3-c]pyrazole derivatives were prepared and used in drug discovery research.

Epigenetic Target Prediction with Accurate Machine Learning Models

2021 ◽  
Author(s):  
Norberto Sánchez-Cruz ◽  
Jose L. Medina-Franco
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Predictive Models ◽  
Large Scale ◽  
Target Prediction ◽  
Quantitative Measure ◽  
Learning Models ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Machine Learning Models

<p>Epigenetic targets are a significant focus for drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represents a large amount of structure-activity relationships that has not been exploited thus far for the development of predictive models to support medicinal chemistry efforts. Herein, we report the first large-scale study of 26318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity. Through a systematic comparison of machine learning models trained on molecular fingerprints of different design, we built predictive models with high accuracy for the epigenetic target profiling of small molecules. The models were thoroughly validated showing mean precisions up to 0.952 for the epigenetic target prediction task. Our results indicate that the herein reported models have considerable potential to identify small molecules with epigenetic activity. Therefore, our results were implemented as freely accessible and easy-to-use web application.</p>

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