scholarly journals Computational studies by molecular docking of some antiviral drugs with COVID-19 receptors are an approach to medication for COVID-19

2021 ◽  
Vol 19 (1) ◽  
pp. 245-264
Author(s):  
Magda H. Abdellatiif ◽  
Amena Ali ◽  
Abuzer Ali ◽  
Mostafa A. Hussien
Keyword(s):  
Molecular Docking ◽  
Antiviral Drug ◽  
Chemotherapeutic Agents ◽  
The Novel ◽  
Drug Molecules ◽  
Study Results ◽  
Promising Treatment ◽  
Novel Coronavirus ◽  
Approved Drugs ◽  
Fda Approved Drugs

Abstract The COVID-19 outbreak is a matter of concern worldwide due to unavailability of promising treatment comprising medication or vaccination till date. The discovery of antiviral drug is of immense importance in the existing spread of novel coronavirus. The goal of the present study was to evolve an opposite antiviral drug against the novel COVID-19 virus. A directly succeeding perspective would be to use the prevailing influential drugs from several antimicrobial and chemotherapeutic agents. The encouraging approach is to identify promising drug molecules and compounds through virtual screening via molecular docking of FDA-approved drugs and some previously synthesized pyridone and coumarin derivatives for probable therapeutic outcome. In this conceptual milieu, an effort has been made to propose a computational in silico relationship among FDA-approved drugs and coronavirus-associated receptors and proteins. The study results were evaluated on the basis of a dock score by using molecular operating environment. Out of 15 compounds screened, the compounds with the best docking scores toward their targets was 3d. Therefore, compound 3d deserves further investigations and clinical trials as a possible therapeutic inhibitor of the COVID-19 caused by the novel SARS-CoV-2.

scholarly journals In Silico Screening of Potent Bioactive Compounds from Honey Bee Products Against COVID-19 Target Enzymes

2020 ◽  
Author(s):  
Moataz A. Shaldam ◽  
Galal Yahya ◽  
Nashwa H. Mohamed ◽  
Mohamed M. Abdel-Daim ◽  
Yahya Al Naggar
Keyword(s):  
Molecular Docking ◽  
Honey Bee ◽  
Bioactive Compounds ◽  
Viral Infections ◽  
Good Alternative ◽  
The Novel ◽  
Main Protease ◽  
Novel Coronavirus ◽  
Approved Drugs ◽  
Antiviral Medications

From the early days of the COVID-19 pandemic, side by side to immense investigates to design specific drugs or to develop a potential vaccine for the novel coronavirus. Myriads of FDA approved drugs are massively repurposed for COVID-19 treatment based on molecular docking of selected protein targets that play vital for the replication cycle of the virus. Honey bee products are well known of their nutritional values and medicinal effects. Antimicrobial activity of bee products and natural honey have been documented in several clinical studies and was considered a good alternative for antiviral medications to treat some viral infections. Bee products contain bioactive compounds in the form of a collection of phenolic acids, flavonoids and terpenes of natural origin. We revealed by molecular docking the profound binding affinity of 14 selected phenolics and terpenes present in honey and propolis (bees glue) against the main protease (M<sup>pro</sup>) and RNA dependent RNA polymerase (RdRp) enzymes of the novel 2019-nCoV coronavirus. Of these compounds, <i>p</i>-coumaric acid, ellagic acid, kaemferol and quercetin has the strongest interaction with the 2019-nCoV target enzymes, and they may be considered as an effective 2019-nCoV inhibitors.

scholarly journals Therapeutics targeting the main protease of SARS-CoV-2 for the treatment of COVID-19: A molecular modeling approach deciphering relative efficacies

2020 ◽  
Author(s):  
Shuvasish Choudhury ◽  
Purbajyoti Saikia ◽  
Debojyoti Moulick ◽  
Muhammed Khairujjaman Mazumder
Keyword(s):  
Molecular Docking ◽  
Molecular Modeling ◽  
Protease Inhibitors ◽  
Drug Target ◽  
De Novo ◽  
The Novel ◽  
Main Protease ◽  
Docking Tool ◽  
Novel Coronavirus ◽  
Approved Drugs

Abstract The pandemic due to the novel coronavirus 2019, SARS-CoV-2, has led to a global health and economic crisis. The disease, named coronavirus disease (COVID-19), has already affected 3090445 and killed over 217769 people worldwide, as of April 30, 2020. So far, there is no specific effective medicine or vaccine against SARS-CoV-2. Several existing and approved drugs are under clinical studies for re-purposing. However, owing to the emergent situation and thereby to avoid time needed for de novo drug discovery, drug re-purposing remains to be the best option to find an effective therapeutic against the virus. Thus, the preset study was designed to evaluate potency of 82 compound/drugs in inhibiting the main protease (3CLPro) of SARS-CoV-2, using molecular docking tool. This protease is a vital enzyme for replication of the virus, and is thus a promising drug target. The analyzed compounds include 16 known protease inhibitors, two recently suggested α-ketoamides, 24 recently reported putative inhibitors, and 40 phytochemicals. The results indicate that Ritonavir, Indinavir, Montelukast, Nelfinavir, Candoxatril, Tigecycline and Lopinavir to be very potent protease inhibitors. Further, several other drugs and compounds, including phytochemicals, have been identified / predicted to be potent in inhibiting the enzyme. In addition, we hereby report relative efficacies of these compounds in inhibiting 3CLPro. Thus, the present study is significant in the therapeutic intervention of COVID-19.

scholarly journals In Silico Screening of Potent Bioactive Compounds from Honey Bee Products Against COVID-19 Target Enzymes

2020 ◽  
Author(s):  
Moataz A. Shaldam ◽  
Galal Yahya ◽  
Nashwa H. Mohamed ◽  
Mohamed M. Abdel-Daim ◽  
Yahya Al Naggar
Keyword(s):  
Molecular Docking ◽  
Honey Bee ◽  
Bioactive Compounds ◽  
Viral Infections ◽  
Good Alternative ◽  
The Novel ◽  
Main Protease ◽  
Novel Coronavirus ◽  
Approved Drugs ◽  
Antiviral Medications

From the early days of the COVID-19 pandemic, side by side to immense investigates to design specific drugs or to develop a potential vaccine for the novel coronavirus. Myriads of FDA approved drugs are massively repurposed for COVID-19 treatment based on molecular docking of selected protein targets that play vital for the replication cycle of the virus. Honey bee products are well known of their nutritional values and medicinal effects. Antimicrobial activity of bee products and natural honey have been documented in several clinical studies and was considered a good alternative for antiviral medications to treat some viral infections. Bee products contain bioactive compounds in the form of a collection of phenolic acids, flavonoids and terpenes of natural origin. We revealed by molecular docking the profound binding affinity of 14 selected phenolics and terpenes present in honey and propolis (bees glue) against the main protease (M<sup>pro</sup>) and RNA dependent RNA polymerase (RdRp) enzymes of the novel 2019-nCoV coronavirus. Of these compounds, <i>p</i>-coumaric acid, ellagic acid, kaemferol and quercetin has the strongest interaction with the 2019-nCoV target enzymes, and they may be considered as an effective 2019-nCoV inhibitors.

The Antiviral and Antimalarial Drug Repurposing in Quest of Chemotherapeutics to Combat COVID-19 Utilizing Structure-Based Molecular Docking

2020 ◽  
Vol 23 ◽  
Author(s):  
Sisir Nandi ◽  
Mohit Kumar ◽  
Mridula Saxena ◽  
Anil Kumar Saxena
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Drug Repurposing ◽  
Clinical Settings ◽  
The Novel ◽  
In Silico Docking ◽  
Biochemical Mechanisms ◽  
Novel Coronavirus ◽  
In Silico Molecular Docking

Background: The novel coronavirus disease (COVID-19) is caused by a new strain (SARS-CoV-2) erupted in 2019. Nowadays, it is a great threat that claims uncountable lives worldwide. There is no specific chemotherapeutics developed yet to combat COVID-19. Therefore, scientists have been devoted in the quest of the medicine that can cure COVID- 19. Objective: Existing antivirals such as ASC09/ritonavir, lopinavir/ritonavir with or without umifenovir in combination with antimalarial chloroquine or hydroxychloroquine have been repurposed to fight the current coronavirus epidemic. But exact biochemical mechanisms of these drugs towards COVID-19 have not been discovered to date. Method: In-silico molecular docking can predict the mode of binding to sort out the existing chemotherapeutics having a potential affinity towards inhibition of the COVID-19 target. An attempt has been made in the present work to carry out docking analyses of 34 drugs including antivirals and antimalarials to explain explicitly the mode of interactions of these ligands towards the COVID-19protease target. Results: 13 compounds having good binding affinity have been predicted towards protease binding inhibition of COVID-19. Conclusion: Our in silico docking results have been confirmed by current reports from clinical settings through the citation of suitable experimental in vitro data available in the published literature.

The life cycle and in silico elucidation of non-structural replicating proteins of HCV through a pharmacoinformatics approach

2021 ◽  
Vol 24 ◽  
Author(s):  
Rana Adnan Tahir ◽  
Sumera Mughal ◽  
Amina Nazir ◽  
Asma Noureen ◽  
Ayesha Jawad ◽  
...  
Keyword(s):  
Life Cycle ◽  
In Silico ◽  
Liver Diseases ◽  
Rna Virus ◽  
The Novel ◽  
Nonstructural Proteins ◽  
Drug Molecules ◽  
Liver Transplantations ◽  
Pharmacophore Generation ◽  
Approved Drugs

Background: Hepatitis C virus (HCV) is an enveloped and positive-stranded RNA virus that is a major causative agent of chronic liver diseases worldwide. HCV has become the main cause of liver transplantations and there is no effective drug for all hepatitis genotypes. Elucidation of life cycle and nonstructural proteins of HCV involved in viral replication are the attractive targets for the development of antiviral drugs. Methods: In this work, pharmacoinformatics approaches coupled with docking analyses were applied on HCV nonstructural proteins to identify the novel potential hits and HCV drugs. Molecular docking analyses were carried out on HCV approved drugs followed by the ligand-based pharmacophore generation to screen the antiviral libraries for novel potential hits. Results: Virtual screening technique has made known the top-ranked five novel compounds (ZINC00607900, ZINC03635748, ZINC03875543, ZINC04097464, and ZINC12503102) along with the least binding energy (-8.0 kcal/mol, -6.1 kcal/mol, -7.5 kcal/mol, -7.4 kcal/mol, and -7.3 kcal/mol respectively) and stability with non-structural proteins target. Conclusion: These promising hits exhibited better absorption and ADMET properties as compared to the selected drug molecules. These potential compounds extracted from in silico approach may be significant in drug design and development against Hepatitis and other liver diseases.

scholarly journals A Study On Financial Self-Efficacy During Covid-19

2021 ◽  
Vol 23 (08) ◽  
pp. 472-483
Author(s):  
Sitangshu Khatua ◽  
◽  
Debdulal Dutta Roy ◽  
Keyword(s):  
Self Efficacy ◽  
Principal Component ◽  
The Novel ◽  
The Great Depression ◽  
Online Mode ◽  
Personal Finances ◽  
Study Results ◽  
Financial Goal ◽  
Novel Coronavirus ◽  
And Control

Financial Self-efficacy is defined as a person’s observed capability to control his/her personal finances (Lapp, 2010; Postmus, 2011). It refers to one’s beliefs in the abilities to accomplish a financial goal or task. It is the “knowledge and ability to influence and control one’s financial matters” by Fox and Bartholomae (2008). Financial efficacy pattern of people during very critical moment is unknown. The world is experiencing one of the deepest recessions since the Great Depression in the 1930s owing to the novel coronavirus, World Bank President David Malpass has said, terming the COVID-19 pandemic a “catastrophic event” for many developing and the poorest countries. Aim of the study is to examine financial efficacy pattern of people during lockdown period for COVID-19. Data were collected through online mode using financial efficacy scale developed by authors for the study. Results of principal component analysis revealed that during lockdown, financial efficacy is more concerned with financial planning, planned payment and financial coping.

scholarly journals КOMPLEKSI ZLATA KAO POTENCIJALNI SUPLEMENTI SA ANTIKANCEROGENIM I ANTIVIRUSNIM DELOVANJEM

2021 ◽  
Author(s):  
Marko Antonijevic ◽  
◽  
Jelena Đorovic Jovanovic ◽  
Ana Kesic ◽  
Dejan Milenkovic ◽  
...  
Keyword(s):  
19Th Century ◽  
Inhibitory Activity ◽  
Chemotherapeutic Agents ◽  
Gold Complexes ◽  
Square Planar ◽  
Gold Compounds ◽  
Antitumor Properties ◽  
Approved Drugs ◽  
The 19Th Century ◽  
Fda Approved Drugs

The pharmacologic properties of gold compounds have been known since the end of the 19th century. They have been used for different studies, even though they are usually used for the treatment of arthritis. In the last decade, gold complexes have received increased attention due to the variety of their applications. Primary, they have been investigated as potential anticancer and chemotherapeutic agents. It is well known that gold(III) complexes are very similar to platinum(II) compounds, so they could exhibit prospective anticancer, cytotoxic and antitumor properties. In this paper, were investigated the interactions of the gold(III) complexes, [Au(DPP)Cl2]+ and [Au(DMP)Cl3] where DPP=4,7-diphenyl-1,10-phenanthroline and DMP=2,9-dimethyl-1,10-phenanthroline) with SARS-CoV2 protease. The obtained results indicate that the square-planar [Au(DPP)Cl2]+ complex shows good inhibitory activity, compared to FDA approved drugs, cinanserin and chloroquine.

scholarly journals Mulberrofuran G, a Potent Inhibitor of SPIKE Protein of SARS Corona Virus 2

2021 ◽  
Author(s):  
Fatemeh Sadat Hosseini ◽  
Mohammad Reza Motamedi
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Active Site ◽  
Potential Role ◽  
Potent Inhibitor ◽  
Screening Method ◽  
Spike Protein ◽  
Treatment Agent ◽  
Approved Drugs ◽  
Fda Approved Drugs

Background: At the onset of the 2020 year, Coronavirus disease (COVID-19) has become a pandemic and infected many people worldwide. Despite all efforts, no cure was found for this infection. Bioinformatics and medicinal chemistry have a potential role in the primary consideration of drugs to treat this infection. With virtual screening and molecular docking, some potent compounds and medications can be found and modified and then applied to treat disease in the next steps. Methods: By virtual screening method and PRYX software, some Food and Drug Administration (FDA) approved drugs and natural compounds have been docked with the SPIKE protein of SARS-CoV-2. Some more potent agents have been selected, and then new structures are designed with better affinity than them. After that, we searched for the molecules with a similar structure to designed compounds to find the most potent compound to our target. Results: Because of the study of structures and affinities, mulberrofuran G was the most potent compound in this study. The compound has interacted strongly with residues in the probably active site of SPIKE. Conclusion: Mulberrofuran G can be a treatment agent candidate for COVID-19 because of its good affinity to SPIKE of the virus and inhibition of virus-cell adhesion and entrance.

Biochemical and Biophysical characterization of the main protease, 3-chymotrypsin-like protease (3CLpro), from the novel coronavirus disease 19 (COVID-19)

2020 ◽  
Author(s):  
Juliana C. Ferreira ◽  
Wael M. Rabeh
Keyword(s):  
Antiviral Drug ◽  
Analytical Techniques ◽  
The Novel ◽  
Buffer Solution ◽  
Biophysical Characterization ◽  
Main Protease ◽  
Wide Ph Range ◽  
The Stability ◽  
Ph Range ◽  
Novel Coronavirus

Abstract Severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) is responsible for the novel coronavirus disease 2019 (COVID-19). An appealing antiviral drug target is the coronavirus 3C-like protease (3CLpro) that is responsible for the processing of the viral polyproteins and liberation of functional proteins essential for the maturation and infectivity of the virus. In this study, multiple thermal analytical techniques have been implemented to acquire the thermodynamic parameters of 3CLpro at different buffer conditions. 3CLpro exhibited relatively high thermodynamic stabilities over a wide pH range; however, the protease was found to be less stable in the presence of salts. Divalent metal cations reduced the thermodynamic stability of 3CLpro more than monovalent cations; however, altering the ionic strength of the buffer solution did not alter the stability of 3CLpro. Furthermore, the most stable thermal kinetic stability of 3CLpro was recorded at pH 7.5, with the highest enthalpy of activation calculated from the slope of Eyring plot. The biochemical and biophysical properties of 3CLpro explored here will improve the solubility and stability of 3CLpro for optimum conditions for the setup of an enzymatic assay for the screening of inhibitors to be used as lead candidates in the drug discovery and antiviral design for therapeutics against COVID-19.

Sign in / Sign up

Export Citation Format

Share Document