Severe Acute Respiratory Syndrome Coronavirus-2 Emergence and Its Treatment with Alternative Medicines: A Review

2021 ◽  
pp. 5551-5557
Author(s):  
Arif Nur Muhammad Ansori ◽  
Viol Dhea Kharisma ◽  
Amaq Fadholly ◽  
Martia Rani Tacharina ◽  
Yulanda Antonius ◽  
...  
Keyword(s):  
In Silico ◽  
Natural Compound ◽  
Specific Treatment ◽  
In Silico Screening ◽  
Transmitted Infection ◽  
Positive Effects ◽  
Alternative Medicines ◽  
In Silico Studies ◽  
The World ◽  
Phytochemical Compounds

Known as the causal factor of the recent global COVID-19 pandemic, any SARS-CoV-2 is not the only coronavirus that has constituted a menace to society and taken thousands of human lives. Two previous pandemics were also led by coronaviruses; such as the MERS-CoV in 2012 and another SARS-CoV in 2002. Only five months into existence, SARS-CoV-2 transmitted infection to approximately 75 million people and it has led to more than 1.5 million of deaths all over the world. Unfortunately, there has not been any specific treatment yet for COVID-19 yet and its control is purely empirical. The examinations of the parity between SARS-CoV-2 and SARS-CoV, in terms of their genomics, origin, epidemiology, and pathogenesis, suggested that we may use the previous data of MERS-CoV or SARS-CoV as a guideline for uncovering the effective approach to strive against SARS-CoV-2. Various studies have reported the positive effects of numerous phytochemical compounds against SARS-CoV and MERS-CoV. Interestingly, this idea has been emplyed for SARS-CoV-2, and in silico screening of phytochemical compounds has been performed for identifying the potential candidates for COVID-19 treatment. Curcumin is an example of a natural compound which was demonstrated as potent candidate contrary to SARS-CoV-2 protease derived from the in silico studies. Herein, the occurrence of SARS-CoV-2 and the aplication of alternative medicines for treating coronavirus diseases are briefly reviewed.

In silico screening of pyridoxine carbamates for Anti-Alzheimer’s activities

2020 ◽  
Vol 20 ◽  
Author(s):  
Dnyaneshwar Baswar ◽  
Abha Sharma ◽  
Awanish Mishra
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
In Silico ◽  
Neurodegenerative Disorder ◽  
Biological Activities ◽  
Cholinergic Neurons ◽  
In Silico Screening ◽  
In Silico Studies ◽  
Bbb Permeability ◽  
Ld50 Value

Background: Alzheimer’s disease (AD), an irreversible complex neurodegenerative disorder, is most common type of dementia, with progressive loss of cholinergic neurons. Based on the multi- factorial etiology of Alzheimer’s disease, novel ligands strategy appears as up-coming approach for the development of newer molecules against AD. This study is envisaged to investigate anti-Alzheimer’s potential of 10 synthesized compounds. The screening of compounds (1-10) was carried out using in silico techniques. Methods: For in silico screening of physicochemical properties of compounds molinspiration property engine v.2018.03, Swiss ADME online web-server and pkCSM ADME were used. For pharmacodynamic prediction PASS software while toxicity profile of compounds were analyzed through ProTox-II online software. Simultaneously, molecular docking analysis was performed on mouse AChE enzyme (PDB ID:2JGE, obtained from RSCB PDB) using Auto Dock Tools 1.5.6. Results: Based on in silico studies, compound 9 and 10 have been found to have better drug likeness, LD50 value, and better anti-Alzheimer’s, nootropic activities. However, these compounds had poor blood brain barrier (BBB) permeability. Compound 4 and 9 were predicted with better docking score for AChE enzyme. Conclusion: The outcome of in silico studies have suggested, out of various substitutions at different positions of pyridoxine-carbamate, compound 9 have shown promising drug likeness, with better safety and efficacy profile for anti-Alzheimer’s activity. However, BBB permeability appears as one the major limitation of all these compounds. Further studies are required to confirm its biological activities.

Phytochemicals as Therapeutics Against COVID-19: An In-Silico Study

2020 ◽  
Author(s):  
Debraj Koiri ◽  
Ditam Chakraborty ◽  
Pranotosh Das ◽  
Rajkumar Rana ◽  
Soumyanil Chatterjee ◽  
...  
Keyword(s):  
In Silico ◽  
Therapeutic Agents ◽  
Binding Energies ◽  
Daily Lives ◽  
Lab Experiments ◽  
In Silico Studies ◽  
In Silico Study ◽  
The World ◽  
Wet Lab ◽  
Low Costs

Since December 2019, the worldwide spread of COVID-19 has brought the majority of the world to a standstill, affecting daily lives as well as economy. Under these conditions, it is imperative to develop a cure as soon as possible. On account of some of the adverse side effects of the existing conventional drugs, researchers all around the world are screening natural antiviral phytochemicals as potential therapeutic agents against COVID-19. This paper aims to review interactions of some specific phytochemicals with the receptor binding domain (RBD) of the Spike glycoprotein of SARS-CoV-2 and suggest their possible therapeutic applications. Literature search was done based on the wide array of in-silico studies conducted using broad spectrum phytochemicals against SARS-CoV-2 and other viruses. We shortlisted 26 such phytochemicals specifically targeting the S protein and its interactions with host receptors. To validate the previously published results, we also conducted molecular docking using the AutoDockVina application and identified 6 high potential phytochemicals for therapeutic use based on their binding energies. Besides this, availability of these compounds, their mode of action, toxicity data and cost-effectiveness were also taken into consideration. Our review specifically identifies 6 phytochemicals that can be used as potential treatments for COVID-19 based on their availability, toxicology results and low costs of production. However, all these compounds need to be further validated by wet lab experiments and should be approved for clinical use only after appropriate trials.

scholarly journals In silico Studies of Novel Synthetic Compounds as Potential Drugs to Inhibit Coronavirus (SARS-CoV-2): A Systematic Review

2021 ◽  
Vol 12 (4) ◽  
pp. 4293-4306
Keyword(s):  
Systematic Review ◽  
Severe Acute Respiratory Syndrome ◽  
In Silico ◽  
Drug Target ◽  
Computational Studies ◽  
Pharmacological Treatments ◽  
Synthetic Compounds ◽  
In Silico Studies ◽  
The World ◽  
Molecule Interaction

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), detected first in China, spread out fast to other parts of the world, and was soon recognized as a pandemic in March 2020. According to WHO, 179.686.071 confirmed cases and 3.899.172 deaths due to new coronavirus were reported worldwide on 26th June 2021. Despite countless efforts in searching for repositioned drugs to treat this disease, the results are still modest. Thus, the search for new molecular entities in the treatment of COVID-19 is an essential field in medicinal chemistry. Since the pandemic's beginning, several studies have reported the synthesis of novel organic compounds and their in silico interactions with the new coronavirus. Such computational studies are currently being applied to unveil the complexities of drug-target molecule interaction and also helping in developing new pharmacological treatments. This systematic review aims to provide an overview of studies describing the utilization of novel compounds as prospective drugs in the treatment of COVID-19.

scholarly journals Evaluation of Phytochemicals of Cassia occidentalis L. for their Binding Affinities to SARS-CoV-2 3C-Like Protease: An in Silico Approach

2020 ◽  
pp. 8-14
Author(s):  
Tohmina Afroze Bondhon ◽  
Md. Aynal Haque Rana ◽  
Anamul Hasan ◽  
Rownak Jahan ◽  
Khoshnur Jannat ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
In Silico ◽  
Binding Affinities ◽  
Autodock Vina ◽  
Cassia Occidentalis ◽  
Main Protease ◽  
In Silico Studies ◽  
The World ◽  
Docking Approach

Aims: Corona virus SARS-CoV-2, otherwise known as COVID-19 has created a pandemic resulting in social and financial crisis throughout the world. The virus has no known drugs or vaccines for preventive or therapeutic purposes. The objective of the present study was to screen phytochemicals from Cassia occidentalis L. in virtual screening (in silico) studies to evaluate their potential of binding to the main 3C-like protease of the virus and so stop its replication. Study Design: Molecular docking approach was used for virtual screening studies. Place and Duration of Study: University of Development Alternative between April and July 2020. Methodology: Molecular docking (blind) were done with the help of Autodock Vina. We have used the pdb file (6LU7) of the main protease of SARS-CoV-2 3C-like protease or SARS-CoV-2 3CLpro (monomeric form) to study binding of the phytochemicals. Results: Of the nine phytochemicals studied, the C-glycosidic flavonoids, cassiaoccidentalins A-C demonstrated excellent binding affinities to the protease. The compounds bound to the active site of the protease with binding energy values of -8.2 to-8.4 kcal/mol. Conclusion: The in silico studies suggest that the compounds merit actual COVID-19 inhibitory tests and have potential for anti-COVID-19 use.

2D and 3D-QSAR, molecular docking and ADMET properties in silico studies of azaaurones as antimalarial agents

2020 ◽  
Vol 44 (16) ◽  
pp. 6553-6565 ◽  
Author(s):  
Hanine Hadni ◽  
Menana Elhallaoui
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
3D Qsar ◽  
Vector Borne Disease ◽  
Antimalarial Agents ◽  
In Silico Studies ◽  
The World ◽  
Vector Borne ◽  
2D And 3D

Malaria persists as the most infectious vector-borne disease in the world.

A Review of Selected Phyto-derivative Compounds Evaluated by In silico studie as Potential Effective Options to Combat Life Threatening COVID-19

2020 ◽  
Vol 11 (SPL1) ◽  
pp. 1705-1709
Author(s):  
Tamara Al-Daghastani ◽  
Maisa Alnaqeeb ◽  
Shereen Arabiyat ◽  
Odate Tadros ◽  
Farah Al-Mamoori
Keyword(s):  
In Silico ◽  
Therapeutic Vaccine ◽  
Herbal Medicines ◽  
Specific Treatment ◽  
Host Cells ◽  
Genome Replication ◽  
Modern Drug ◽  
In Silico Studies ◽  
Long Time ◽  
Natural Remedies

SARS-COV-2 identified as COVID-19, has become the world's most contagious and dangerous pandemic disease today. It was firstly reported in Wuhan, China, in December 2019, then due to its strong infectious nature, it had spread to almost 214 countries. Precautionary steps remain the only mandatory technique before a successful form of treatment or vaccine is created to avoid person-to-person transmissions. In the absence of any unique or therapeutic vaccine against this virus, current attempts are being made to find a cure for this pandemic. Using derivatives from previously known antiviral drugs are a beneficial strategy until a specific treatment methodology for COVID-19 is available. Since ancient times, herbal medicines have been used as natural remedies for treating different infectious diseases. A good way to treat COVID-19 will be to look for new compounds from natural sources known for their high safety and applicability since the development of innovative drugs takes a long time and cost. Molecular docking analysis is routinely used in modern drug research to understand and predict the interaction between the molecule of the drug and the microbe's target protein. Drugs designed in this way can prevent access of pathogens into host cells and replication. The present study gives an insight about some plant phytoderivatives that were examined via in silico  studies to have the potentiality in treating coronavirus disease through various potential mechanisms such as hindering genome replication, inhibition of spike proteins or preventing inflammatory storm that causes lung injury.

scholarly journals In silico Screening and Identification of Natural Compound Sophoraflavanone G as Potential Human Sodium-Glucose Cotransporter 2 Inhibitor

2021 ◽  
Vol 11 (6) ◽  
pp. 14173-14184
Keyword(s):  
Diabetes Mellitus ◽  
In Silico ◽  
Natural Compound ◽  
Natural Compounds ◽  
Stable Complex ◽  
In Silico Screening ◽  
Therapeutic Modalities ◽  
Sodium Glucose Cotransporter ◽  
Screening And Identification

Type 2 diabetes mellitus (T2DM) is characterized by insulin resistance, and it is hitherto incurable. Among different therapeutic modalities, glucose co-transporter (SGLT) inhibitors have gained prominence. In the current study, we have screened natural compounds as potential SGLT inhibitor and compared with conventional gliflozin drugs. We have selected human SGLT 1 and 2 sequences modeled by homology modeling using SWISS-MODEL server, stability analysis was performed in silico. We used CDOCKER to dock the selected gliflozin drugs and natural compounds with SGLT 1 and 2. We further checked adsorption, distribution, metabolism, excretion, and toxicity using ADMETSAR tools and identified Sophoraflavonone G as a potential natural compound with good binding energy and drug-like characteristics. The molecular dynamic simulation revealed sophoraflavonone G binds with SGLT2 and forms a stable complex.

scholarly journals In Silico Studies Comparing the Adjuvant Therapies Approved for Parkinson’s disease

2021 ◽  
Vol 11 (3-S) ◽  
pp. 104-110
Author(s):  
Jayaprakash Sathish Kumar
Keyword(s):  
Parkinson’S Disease ◽  
Parkinson's Disease ◽  
Adjunctive Therapy ◽  
In Silico ◽  
Adverse Drug Events ◽  
Pharmacokinetic Parameters ◽  
In Silico Screening ◽  
Structure Activity ◽  
In Silico Studies

One of the most common neurodegenerative disorders is Parkinson's disease. The occurrence of Parkinson's disease includes loss of dopaminergic function and loss of motor function. It is characterized by non- motor as well as motor features. The medicine sector has been primarily focusing on developing adjunctive therapy for the treatment of Parkinson's disease in order to improve the efficacy of the drugs and to improve the quality of treatment. This study aims in silico screening of the drugs available for adjunctive therapy of Parkinson’s disease. The pharmacokinetic parameters, potential adverse effects, toxicity studies, biological activity and the structure activity relationships of the drugs were analyzed and summarized. The drugs chosen as  adjunctive therapy in the treatment of Parkinson's disease have reported high chances of adverse drug events and require precautions before administration. Although, they are therapeutically effective it is necessary to investigate other available therapies and then conclude their efficacy. Keywords: Adjunct therapy, in silico, Parkinson’s disease, pharmacokinetic study, toxicity profile.

scholarly journals COVID-19 Evolution and Alternative Medicine- A Review

2020 ◽  
Vol 14 (suppl 1) ◽  
pp. 841-848
Author(s):  
Shubhangi Goel ◽  
Anjana Goel
Keyword(s):  
Management Strategy ◽  
Specific Treatment ◽  
Potential Candidate ◽  
Effective Management ◽  
In Silico Screening ◽  
Docking Analysis ◽  
Phytochemical Compounds ◽  
Human World ◽  
First Time ◽  
Molecular Docking Analysis

The current global health emergency, COVID-19, is not the first time that coronaviruses have posed a threat to human world shrinking our numbers by thousands. Before this SARS-CoV in 2003 and MERS-CoV in 2013 have caused epidemics. Four months in existence, and it has already affected 1,995,983 people and taken over 131,037 lives worldwide, yet we do not have any specific treatment available with us and the management is purely empirical. Looking at the similarities between SARS-CoV and SARS-CoV-2 in origin, genomics, pathogenesis and epidemiology, we can bring the researches done for SARS-CoV in use which can be our guide in finding an effective management strategy against SARS-CoV-2. There are various researches and studies reporting the use and effect of various phytochemical compounds in SARS-CoV treatment. Already, the thought has been put into action and in-silico screening for various natural plant compounds have been done to find a potential candidate compound. One such example is of curcumin, a secondary metabolite of turmeric, which is found to be effective against COVID-19 protease by molecular docking analysis.

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