scholarly journals A Multidisciplinary Approach to Coronavirus Disease (COVID-19)

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3526
Author(s):  
Aliye Gediz Gediz Erturk ◽  
Arzu Sahin ◽  
Ebru Bati Bati Ay ◽  
Emel Pelit ◽  
Emine Bagdatli ◽  
...  
Keyword(s):  
Mechanism Of Action ◽  
Multidisciplinary Approach ◽  
Molecular Structures ◽  
Therapeutic Approaches ◽  
Computer Aided Drug Design ◽  
Food Components ◽  
The World ◽  
Computer Aided ◽  
Chemical Studies ◽  
Global Threat

Since December 2019, humanity has faced an important global threat. Many studies have been published on the origin, structure, and mechanism of action of the SARS-CoV-2 virus and the treatment of its disease. The priority of scientists all over the world has been to direct their time to research this subject. In this review, we highlight chemical studies and therapeutic approaches to overcome COVID-19 with seven different sections. These sections are the structure and mechanism of action of SARS-CoV-2, immunotherapy and vaccine, computer-aided drug design, repurposing therapeutics for COVID-19, synthesis of new molecular structures against COVID-19, food safety/security and functional food components, and potential natural products against COVID-19. In this work, we aimed to screen all the newly synthesized compounds, repurposing chemicals covering antiviral, anti-inflammatory, antibacterial, antiparasitic, anticancer, antipsychotic, and antihistamine compounds against COVID-19. We also highlight computer-aided approaches to develop an anti-COVID-19 molecule. We explain that some phytochemicals and dietary supplements have been identified as antiviral bioproducts, which have almost been successfully tested against COVID-19. In addition, we present immunotherapy types, targets, immunotherapy and inflammation/mutations of the virus, immune response, and vaccine issues.

scholarly journals Histamine Intolerance—The More We Know the Less We Know. A Review

Nutrients ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 2228
Author(s):  
Martin Hrubisko ◽  
Radoslav Danis ◽  
Martin Huorka ◽  
Martin Wawruch
Keyword(s):  
Gold Standard ◽  
Multidisciplinary Approach ◽  
Adverse Reactions ◽  
Immunological Response ◽  
Food Intolerance ◽  
Therapeutic Approaches ◽  
Complex Time ◽  
Histamine Intolerance ◽  
The World ◽  
H1 Antihistamines

The intake of food may be an initiator of adverse reactions. Food intolerance is an abnormal non-immunological response of the organism to the ingestion of food or its components in a dosage normally tolerated. Despite the fact that food intolerance is spread throughout the world, its diagnosing is still difficult. Histamine intolerance (HIT) is the term for that type of food intolerance which includes a set of undesirable reactions as a result of accumulated or ingested histamine. Manifestations may be caused by various pathophysiological mechanisms or a combination of them. The problem with a “diagnosis” of HIT is precisely the inconstancy and variety of the manifestations in the same individual following similar stimuli. The diagnosing of HIT therefore requires a complex time-demanding multidisciplinary approach, including the systematic elimination of disorders with a similar manifestation of symptoms. Among therapeutic approaches, the gold standard is a low-histamine diet. A good response to such a diet is considered to be confirmation of HIT. Alongside the dietary measures, DAO supplementation supporting the degradation of ingested histamine may be considered as subsidiary treatment for individuals with intestinal DAO deficiency. If antihistamines are indicated, the treatment should be conscious and time-limited, while 2nd or 3rd generation of H1 antihistamines should take precedence.

scholarly journals Anti-eczema Mechanism of Action of Nigella sativa for Atopic Dermatitis: Computer-aided Prediction and Pathway Analysis Based on Protein-chemical Interaction Networks

2019 ◽  
Vol 2 (2) ◽  
pp. 68
Author(s):  
Meidyta Sinantryana Widyaswari ◽  
Iis Noventi ◽  
Herdiantri Supriyana
Keyword(s):  
Atopic Dermatitis ◽  
Pathway Analysis ◽  
Mechanism Of Action ◽  
Lauric Acid ◽  
Chemical Interaction ◽  
Nigella Sativa ◽  
Computational Prediction ◽  
Molecular Structures ◽  
Interaction Networks ◽  
Computer Aided

Introduction: Black cumin (Nigella sativa) is widely used to treat various diseases. It is also believed to relief skin conditions accompanied by itching symptom, such as atopic dermatitis (AD) or eczema. However, the anti-eczema mechanism of action is still unclear. The aims of this syudy was to  identify anti-eczema mechanism of action of N. sativa for AD using computer aided prediction and pathway analysis based on protein-chemical networks. Methods: We utilized dataset consisting chemical compounds of N. sativa from KNApSAcK. It is a comprehensive species-metabolite relationship database. Using canonical SMILES strings that encode molecular structures of each compound, we predicted the probabilities of activity (Pa) for anti-eczema effect based on PASS algorithms. The compounds with Pa >0.7 were included for pathway analysis based on protein-chemical interaction networks in STITCH database. We selected interactomes built by experimental data, gene co-expression, closest gene position, fusion, co-occurence, computational prediction, and other secondary data. Results: Thirty-five active compounds of N. sativa have been utilized and 19 of them have potential anti-eczema effects. Oleic acid and lauric acid were predicted with Pa-value of 0.947 and 0.920 for anti-eczema effect, respectively. However, only lauric acid was confirmed having a plausible mechanism of action via LY96-TLR4- PIK3R1 pathway for lipopolysaccharide receptor activity (false discovery rate [FDR] = 0.0243) and low-density lipoprotein particle receptor binding (FDR = 0.0118). Conclusion: Lauric acid in N. sativa has potential antieczema effect to prevent relaps in AD patients by controlling opportunistic bacterial infection that aggravates itching symptom in this condition.

scholarly journals Computer-aided Drug Design for Throat, Lung Gastrointestinal Infections

2020 ◽  
pp. 01-17
Author(s):  
Madhav Chopra ◽  
Samarth Sarin ◽  
Zainul Khan
Keyword(s):  
Drug Design ◽  
Rational Drug Design ◽  
Quantum Mechanical ◽  
Gastrointestinal Infections ◽  
Computer Aided Drug Design ◽  
Rational Drug ◽  
The World ◽  
Computer Aided ◽  
Lung Infections ◽  
Approved Drugs

By and by the world is in a battle with throat and lung infections with no prompt medicines accessible. The scourge brought about by these infections is expanding step by step. A ton of researchers are continuing for the medication up-and-comer that could help the medical care framework in this battle. We present a docking?based screening using a quantum mechanical scoring of a library built from approved drugs viz. Meropenem, Cefixime, Curcumin, Clindamycin, Cefaclor, Cefadroxil with Proteins of several infections causing microbes that could display antimicrobial activity against these infections.. We hope that these findings may contribute to the rational drug design against these infections.

New challenges to the economic security of Russia and the world and counteraction methods

2020 ◽  
Vol 16 (7) ◽  
pp. 1246-1263
Author(s):  
S.B. Zainullin ◽  
O.A. Zainullina
Keyword(s):  
Economic Development ◽  
Economic Crisis ◽  
Economic Security ◽  
Economic Policies ◽  
Economic Decline ◽  
Current Crisis ◽  
Initial Stage ◽  
The World ◽  
Analysis And Synthesis ◽  
Global Threat

Subject. The 2020 economic crisis has become a global threat to the economic security of States, corporations and households. The elimination of this threat to economic security is a key priority of the State. Objectives. The article is dedicated to factors of the current crisis, both individually and in aggregate, as well as forecasts of the economic development during the crisis. Methods. The study is based on the scientific knowledge as dialectic, a combination of historical and logical unity, structural analysis, traditional methods of economic analysis and synthesis. Results. We carried out the comparative analysis of crisis theories, forecasted the economic development of the IMF, the World Bank, the Audit Chamber, and considered analytical agencies in dynamics, taking into account adjustments when the crisis manifests itself. Counteraction methods are reviewed from theoretical and practical perspectives. The article also analyzed the international expertise in crisis management. Conclusions and Relevance. The economic crisis was found to be at its initial stage, with negative scenarios being more probable. Proposed and implemented, local measures can mitigate the economic decline, prevent massive bankruptcies and a social explosion. Meanwhile, measures to restructure the economic policy may contribute to overcoming the crisis. The findings can be used by federal government bodies to adjust economic policies, develop programs and strategies for the socio-economic development of regions, and economic security strategies for corporations.

Computer Aided Drug Design Approaches for Identification of Novel Autotaxin (ATX) Inhibitors

2016 ◽  
Vol 23 (17) ◽  
pp. 1708-1724 ◽  
Author(s):  
Eleni Vrontaki ◽  
Georgia Melagraki ◽  
Eleanna Kaffe ◽  
Thomas Mavromoustakos ◽  
George Kokotos ◽  
...  
Keyword(s):  
Drug Design ◽  
Computer Aided Drug Design ◽  
Computer Aided

Prospects for Discovering the Secondary Metabolites of Cordyceps Sensu Lato by the Integrated Strategy

2020 ◽  
Vol 17 (2) ◽  
pp. 97-120
Author(s):  
Shabana Bibi ◽  
Yuan-Bing Wang ◽  
De-Xiang Tang ◽  
Mohammad Amjad Kamal ◽  
Hong Yu
Keyword(s):  
Drug Design ◽  
Biological Activities ◽  
Design Methods ◽  
Chinese Herbs ◽  
Active Metabolites ◽  
Computer Aided Drug Design ◽  
Design Concepts ◽  
Conventional Drug ◽  
Computer Aided ◽  
Design Techniques

: Some species of Cordyceps sensu lato are famous Chinese herbs with significant biological activities, often used as edible food and traditional medicine in China. Cordyceps represents the largest entomopathogenic group of fungi, including 40 genera and 1339 species in three families and incertae sedis of Hypocreales. Objective: Most of the Cordyceps-derivatives have been approved clinically for the treatment of various diseases such as diabetes, cancers, inflammation, cardiovascular, renal and neurological disorders and are used worldwide as supplements and herbal drugs, but there is still need for highly efficient Cordyceps-derived drugs for fatal diseases with approval of the U.S. Food and Drug Administration. Methods: Computer-aided drug design concepts could improve the discovery of putative Cordyceps- derived medicine within less time and low budget. The integration of computer-aided drug design methods with experimental validation has contributed to the successful discovery of novel drugs. Results: This review focused on modern taxonomy, active metabolites, and modern drug design techniques that could accelerate conventional drug design and discovery of Cordyceps s. l. Successful application of computer-aided drug design methods in Cordyceps research has been discussed. Conclusion: It has been concluded that computer-aided drug design techniques could influence the multiple target-focused drug design, because each metabolite of Cordyceps has shown significant activities for the various diseases with very few or no side effects.

Zoning in on Tankyrases: A Brief Review on the Past, Present and Prospective Studies

2020 ◽  
Vol 19 (16) ◽  
pp. 1920-1934
Author(s):  
Xylia Q. Peters ◽  
Thembeka H. Malinga ◽  
Clement Agoni ◽  
Fisayo A. Olotu ◽  
Mahmoud E.S. Soliman
Keyword(s):  
Drug Design ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Design Methods ◽  
Selective Inhibitors ◽  
Computer Aided Drug Design ◽  
Cellular Processes ◽  
Conventional Drug ◽  
Computer Aided ◽  
Tankyrase 1

Background: Tankyrases are known for their multifunctionalities within the poly(ADPribose) polymerases family and playing vital roles in various cellular processes which include the regulation of tumour suppressors. Tankyrases, which exist in two isoforms; Tankyrase 1 and 2, are highly homologous and an integral part of the Wnt β -catenin pathway that becomes overly dysregulated when hijacked by pro-carcinogenic machineries. Methods: In this review, we cover the distinct roles of the Tankyrase isoforms and their involvement in the disease pathogenesis. Also, we provide updates on experimentally and computationally derived antagonists of Tankyrase whilst highlighting the precedence of integrative computer-aided drug design methods towards the discovery of selective inhibitors. Results: Despite the high prospects embedded in the therapeutic targeting and blockade of Tankyrase isoforms, the inability of small molecule inhibitors to achieve selective targeting has remained a major setback, even until date. This explains numerous incessant drug design efforts geared towards the development of highly selective inhibitors of the respective Tankyrase isoforms since they mediate distinct aberrancies in disease progression. Therefore, considering the setbacks of conventional drug design methods, can computer-aided approaches actually save the day? Conclusion: The implementation of computer-aided drug design techniques in Tankyrase research could help complement experimental methods and facilitate ligand/structure-based design and discovery of small molecule inhibitors with enhanced selectivity.

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