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 Studies on Selected Active Constituents of Corbichonia decumbens Against Allergic Bronchopulmonary Aspergillosis

2021 ◽  
Author(s):  
Sreeram S ◽  
Arunprasath A ◽  
Revathi P
Keyword(s):  
Active Site ◽  
In Silico ◽  
Allergic Bronchopulmonary Aspergillosis ◽  
Surfactant Protein ◽  
Plant Science ◽  
Surfactant Protein D ◽  
Active Site Residue ◽  
In Silico Studies ◽  
Long Time ◽  
Medicinal Properties

Abstract Herbs have been employed in the treatment of various diseases and other medicinal purposes for a long time and they’ve been the zest of our life. Corbichonia decumbens an erect, short-lived succulent herb is found to possess zenith medicinal properties. At a first, the in-silico activity of the plant has been determined to carry out a modification in the Surfactant Protein-D (SP-D) which plays a pivotal role in defense against the Allergic Bronchopulmonary Aspergillosis (ABPA). The SP-D protein has been modified using in-silico tools thus making it more robust in containing ABPA. The protein SP-D when combined with the plant compound 1-methyl-3,5-dinitro-1,2,4-triazole had binding energy of -6.98 and interactions with active site residue ASN-236, LYS-246, GLU-232, PHE-234 and, GLN-236. Being one of the first in-silico works carried out in this plant species it aims to provide a substantial base for future works and unwrap the potential of this herb in all aspects of medicinal plant science.

Potential Candidates against COVID-19 Targeting RNA-Dependent RNA Polymerase: A Comprehensive Review

2021 ◽  
Vol 22 ◽  
Author(s):  
Neetu Agrawal ◽  
Ahsas Goyal
Keyword(s):  
Rna Polymerase ◽  
In Silico ◽  
Host Cells ◽  
Rna Dependent Rna Polymerase ◽  
In Vivo Experiments ◽  
Contagious Nature ◽  
In Silico Studies ◽  
Viral Enzyme

: Due to the extremely contagious nature of SARS-COV-2, it presents a significant threat to humans worldwide. A plethora of studies are going on all over the world to discover the drug to fight SARS-COV-2. One of the most promising targets is RNA-dependent RNA polymerase (RdRp), responsible for viral RNA replication in host cells. Since RdRp is a viral enzyme with no host cell homologs, it allows the development of selective SARS-COV-2 RdRp inhibitors. A variety of studies used in silico approaches for virtual screening, molecular docking, and repurposing of already existing drugs and phytochemicals against SARS-COV-2 RdRp. This review focuses on collating compounds possessing the potential to inhibit SARS-COV-2 RdRp based on in silico studies to give medicinal chemists food for thought so that the existing drugs can be repurposed for the control and treatment of ongoing COVID-19 pandemic after performing in vitro and in vivo experiments.

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.

scholarly journals Rutin as a Promising Inhibitor of Main Protease and Other Protein Targets of COVID-19: In Silico Study

2020 ◽  
Vol 15 (9) ◽  
pp. 1934578X2095395
Author(s):  
Ateeq Ahmed Al-Zahrani
Keyword(s):  
In Silico ◽  
Protein Targets ◽  
Main Protease ◽  
In Silico Studies ◽  
In Silico Study ◽  
Long Time ◽  
Formed Hydrogen ◽  
Homology Models

The process of investigating a possible cure for coronavirus disease 2019 (COVID-19) in vitro and in vivo may take a long time. For this reason, several in silico studies were performed in order to produce preliminary results that could lead to treatment. Extract of Juniperus procera Hochst is used as a traditional medicine for recovery from flu in Saudi Arabia. In the present study, more than 51 phytochemicals of J. procera were docked against the main protease of COVID-19. Rutin gave the highest interaction score among all the phytochemicals and the commercially available antiviral drugs. Lopinavir showed the second highest binding score. Rutin and lopinavir were further investigated using homology models of COVID-19. Rutin showed a better inhibition score in 9 of the 11 of homology models compared with lopinavir. Analysis of ligand-protein interaction contacts revealed that 3 residues (Glu166, Gly143, and Thr45) of the main protease formed hydrogen bonds with rutin. This simulation study suggests that rutin could be a possible effective inhibitor of several COVID-19 protein targets, including the main protease. Rutin, already available for commercial use, was evaluated for its ability as a possible drug. To our knowledge, this is the first study that suggests rutin having a possible strong inhibitory role against several protein targets of COVID-19.

Critical Review on the Chemical Aspects of Cannabidiol (CBD) and Harmonization of Computational Bioactivity Data

2020 ◽  
Vol 28 (2) ◽  
pp. 213-237 ◽  
Author(s):  
Andrea Mastinu ◽  
Giovanni Ribaudo ◽  
Alberto Ongaro ◽  
Sara Anna Bonini ◽  
Maurizio Memo ◽  
...  
Keyword(s):  
In Silico ◽  
Cannabis Sativa ◽  
Therapeutic Potential ◽  
The Novel ◽  
In Silico Studies ◽  
Computational Data ◽  
Synthetic Approaches ◽  
Analytical Approaches ◽  
Yield Sensitivity ◽  
Therapeutic Profile

: Cannabidiol (CBD) is a non-psychotropic phytocannabinoid which represents one of the constituents of the “phytocomplex” of Cannabis sativa. This natural compound is attracting growing interest since when CBD-based remedies and commercial products were marketed. This review aims to exhaustively address the extractive and analytical approaches that have been developed for the isolation and quantification of CBD. Recent updates on cutting-edge technologies were critically examined in terms of yield, sensitivity, flexibility and performances in general, and are reviewed alongside original representative results. As an add-on to currently available contributions in the literature, the evolution of the novel, efficient synthetic approaches for the preparation of CBD, a procedure which is appealing for the pharmaceutical industry, is also discussed. Moreover, with the increasing interest on the therapeutic potential of CBD and the limited understanding of the undergoing biochemical pathways, the reader will be updated about recent in silico studies on the molecular interactions of CBD towards several different targets attempting to fill this gap. Computational data retrieved from the literature have been integrated with novel in silico experiments, critically discussed to provide a comprehensive and updated overview on the undebatable potential of CBD and its therapeutic profile.

Recent In Vitro and In Silico Advances in the Understanding of Intranasal Drug Delivery

2020 ◽  
Vol 26 ◽  
Author(s):  
John Chen ◽  
Andrew Martin ◽  
Warren H. Finlay
Keyword(s):  
Drug Delivery ◽  
In Silico ◽  
Local Drug Delivery ◽  
In Vivo Studies ◽  
Intranasal Drug Delivery ◽  
Nasal Sprays ◽  
In Silico Studies ◽  
Drug Delivery Devices

Background: Many drugs are delivered intranasally for local or systemic effect, typically in the form of droplets or aerosols. Because of the high cost of in vivo studies, drug developers and researchers often turn to in vitro or in silico testing when first evaluating the behavior and properties of intranasal drug delivery devices and formulations. Recent advances in manufacturing and computer technologies have allowed for increasingly realistic and sophisticated in vitro and in silico reconstructions of the human nasal airways. Objective: To perform a summary of advances in understanding of intranasal drug delivery based on recent in vitro and in silico studies. Conclusion: The turbinates are a common target for local drug delivery applications, and while nasal sprays are able to reach this region, there is currently no broad consensus across the in vitro and in silico literature concerning optimal parameters for device design, formulation properties and patient technique which would maximize turbinate deposition. Nebulizers are able to more easily target the turbinates, but come with the disadvantage of significant lung deposition. Targeting of the olfactory region of the nasal cavity has been explored for potential treatment of central nervous system conditions. Conventional intranasal devices, such as nasal sprays and nebulizers, deliver very little dose to the olfactory region. Recent progress in our understanding of intranasal delivery will be useful in the development of the next generation of intranasal drug delivery devices.

In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation

2018 ◽  
Vol 21 (3) ◽  
pp. 215-221
Author(s):  
Haroon Khan ◽  
Muhammad Zafar ◽  
Helena Den-Haan ◽  
Horacio Perez-Sanchez ◽  
Mohammad Amjad Kamal
Keyword(s):  
In Silico ◽  
Docking Studies ◽  
In Vivo Studies ◽  
In Vitro Assays ◽  
Chronic Obstructive ◽  
Lipoxygenase Inhibitors ◽  
Lipoxygenase Inhibition ◽  
In Silico Studies

Aim and Objective: Lipoxygenase (LOX) enzymes play an important role in the pathophysiology of several inflammatory and allergic diseases including bronchial asthma, allergic rhinitis, atopic dermatitis, allergic conjunctivitis, rheumatoid arthritis and chronic obstructive pulmonary disease. Inhibitors of the LOX are believed to be an ideal approach in the treatment of diseases caused by its over-expression. In this regard, several synthetic and natural agents are under investigation worldwide. Alkaloids are the most thoroughly investigated class of natural compounds with outstanding past in clinically useful drugs. In this article, we have discussed various alkaloids of plant origin that have already shown lipoxygenase inhibition in-vitro with possible correlation in in silico studies. Materials and Methods: Molecular docking studies were performed using MOE (Molecular Operating Environment) software. Among the ten reported LOX alkaloids inhibitors, derived from plant, compounds 4, 2, 3 and 1 showed excellent docking scores and receptor sensitivity. Result and Conclusion: These compounds already exhibited in vitro lipoxygenase inhibition and the MOE results strongly correlated with the experimental results. On the basis of these in vitro assays and computer aided results, we suggest that these compounds need further detail in vivo studies and clinical trial for the discovery of new more effective and safe lipoxygenase inhibitors. In conclusion, these results might be useful in the design of new and potential lipoxygenase (LOX) inhibitors.

Promising Anticancer Therapeutics From Mushrooms: Current Findings and Future Perceptions

2020 ◽  
Vol 21 ◽  
Author(s):  
Mrunmaya Kumar Panda ◽  
Manish Paul ◽  
Sameer Kumar Singdevsachan ◽  
Kumananda Tayung ◽  
Swagat Kumar Das ◽  
...  
Keyword(s):  
Cell Proliferation ◽  
Cancer Cell ◽  
In Silico ◽  
Present Review ◽  
Cancer Cell Proliferation ◽  
Research Papers ◽  
Medicinal Mushrooms ◽  
In Silico Studies ◽  
Anticancer Therapeutics ◽  
Ethnomedicinal Uses

Background: Nowadays medicines derived from natural sources have drawn much attention as potential therapeutic agents in the suppression and treatment of cancer because of their low toxicity and fewer side effects. Objective: The present review aims to assess the currently available knowledge on the ethnomedicinal uses and pharmacological activities of bioactive compounds obtained from medicinal mushrooms towards cancer treatment. Methods: Literature search has been conducted for the collection of research papers from universally accepted scientific databases. These research papers and published book chapters were scrutinized to retrieve information on ethnomedicinal uses of mushrooms, different factors involved in cancer cell proliferation, clinical and in silico pharmaceutical studies made for possible treatments of cancer using mushroom derived compounds. Overall 241 articles were retrieved and reviewed from the year of 1970 to 2020, out of which 98 relevant articles were finally considered for preparation of this review. Results: This review presents an update on the natural bioactive substances derived from medicinal mushrooms and their role in inhibiting the factors responsible for cancer cell proliferation. Along with it, the present review also provides information on the ethnomedicinal uses, solvents used for extraction of anticancer metabolites, clinical trials, and in silico studies that were undertaken towards anticancer drug development from medicinal mushrooms. Conclusion: The present review provides an extensive knowledge on various anticancer substances obtained from medicinal mushrooms, their biological actions and in silico drug designing approaches which could form a basis for the development of natural anticancer therapeutics.

In Silico Studies on Anti-Stress Compounds of Ethanolic Root Extract of Hemidesmus indicus L.

2020 ◽  
Vol 21 (6) ◽  
pp. 502-515
Author(s):  
Jayasimha R. Daddam ◽  
Basha Sreenivasulu ◽  
Katike Umamahesh ◽  
Kotha Peddanna ◽  
Dowlathabad M. Rao
Keyword(s):  
Conventional Medicine ◽  
Herbal Medicines ◽  
Ethanolic Extract ◽  
Data Bank ◽  
Docking Studies ◽  
Dynamics Simulation ◽  
Alternative Methods ◽  
Root Extract ◽  
Hemidesmus Indicus ◽  
In Silico Studies

Background: Alternative medicine is available for those diseases which cannot be treated by conventional medicine. Ayurveda and herbal medicines are important alternative methods in which the treatment is done with extracts of different medicinal plants. This work is concerned with the evaluation of anti-stress bioactive compounds from the ethanolic root extract of Hemidesmus indicus. Methods: Gas chromatography and Mass Spectrum studies are used to identify the compounds present in the ethanolic extract based on the retention time, area. In order to perform docking studies, Vasopressin model is generated using modeling by Modeller 9v7. Vasopressin structure is developed based on the crystal structure of neurophysin-oxytocin from Bos taurus (PDB ID: 1NPO_A) collected from the PDB data bank. Using molecular dynamics simulation methods, the final predicted structure is obtained and further analyzed by verifying 3D and PROCHECK programs, confirmed that the final model is reliable. The identified compounds are docked to vasopressin for the prediction of anti-stress activity using GOLD 3.0.1 software. Results: The predicted model of Vasopressin structure is stabilized and confirmed that it is a reliable structure for docking studies. The results indicated ARG4, THR7, ASP9, ASP26, ALA32, ALA 80 in Vasopressin are important determinant residues in binding as they have strong hydrogen bonding with phytocompounds. Among the 21 phytocompounds identified and docked, molecule Deoxiinositol, pentakis- O-(trimethylsilyl) showed the best docking results with Vasopressin. Conclusion: The identified compounds were used for anti-stress activity by insilico method with Vasopressin which plays an important role in causing stress and hence selected for inhibitory studies with phytocompounds. The phytocompounds are inhibiting vasopressin through hydrogen bodings and are important in protein-ligand interactions. Docking results showed that out of twenty-one compounds, Deoxiinositol, pentakis-O-(trimethylsilyl) showed best docking energy to the Vasopressin.

Sign in / Sign up

Export Citation Format

Share Document