scholarly journals Identifying the Most Potent Dual-Targeting Compound(s) against 3CLprotease and NSP15exonuclease of SARS-CoV-2 from Nigella sativa: Virtual Screening via Physicochemical Properties, Docking and Dynamic Simulation Analysis

Processes ◽  
2021 ◽  
Vol 9 (10) ◽  
pp. 1814
Author(s):  
Syed Mohd Danish Rizvi ◽  
Talib Hussain ◽  
Afrasim Moin ◽  
Sheshagiri R. Dixit ◽  
Subhankar P. Mandal ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Dynamic Simulation ◽  
Simulation Analysis ◽  
Nigella Sativa ◽  
Nonstructural Protein ◽  
Toxicity Assessment ◽  
Treatment Modalities ◽  
Global Pandemic ◽  
Docking Approach ◽  
Physicochemical Evaluation

Background: The outbreak of the coronavirus (SARS-CoV-2) has drastically affected the human population and caused enormous economic deprivation. It belongs to the β-coronavirus family and causes various problems such as acute respiratory distress syndrome and has resulted in a global pandemic. Though various medications have been under trial for combating COVID-19, specific medicine for treating COVID-19 is unavailable. Thus, the current situation urgently requires effective treatment modalities. Nigella sativa, a natural herb with reported antiviral activity and various pharmacological properties, has been selected in the present study to identify a therapeutic possibility for treating COVID-19. Methods: The present work aimed to virtually screen the bioactive compounds of N. sativa based on the physicochemical properties and docking approach against two SARS-CoV-2 enzymes responsible for crucial functions: 3CLpro (Main protease) and NSP15 (Nonstructural protein 15 or exonuclease). However, simulation trajectory analyses for 100ns were accomplished by using the YASARA STRUCTURE tool based on the AMBER14 force field with 400 snapshots every 250ps. RMSD and RMSF plots were successfully obtained for each target. Results: The results of molecular docking have shown higher binding energy of dithymoquinone (DTQ), a compound of N. sativa against 3CLpro and Nsp15, i.e., −8.56 kcal/mol and −8.31 kcal/mol, respectively. Further, the dynamic simulation has shown good stability of DTQ against both the targeted enzymes. In addition, physicochemical evaluation and toxicity assessment also revealed that DTQ obeyed the Lipinski rule and did not have any toxic side effects. Importantly, DTQ was much better in every aspect among the 13 N. sativa compounds and 2 control compounds tested. Conclusions: The results predicted that DTQ is a potent therapeutic molecule that could dual-target both 3CLpro and NSP15 for anti-COVID therapy.

scholarly journals Dynamic Simulation and Control of a New Parallel Hybrid Power System

2020 ◽  
Vol 10 (16) ◽  
pp. 5467
Author(s):  
Po-Tuan Chen ◽  
Cheng-Jung Yang ◽  
Kuohsiu David Huang
Keyword(s):  
Fuzzy Logic ◽  
Power System ◽  
Internal Combustion Engine ◽  
Dynamic Simulation ◽  
Electric Motor ◽  
Fuzzy Logic Controller ◽  
Simulation Analysis ◽  
Combustion Engine ◽  
Internal Combustion ◽  
Power Sources

To avoid unnecessary power loss during switching between the various power sources of a composite electric vehicle while achieving smooth operation, this study focuses on the development and dynamic simulation analysis of a control system for the power of a parallel composite vehicle. This system includes a power integration and distribution mechanism, which enables the two power sources of the internal combustion engine and electric motor to operate independently or in coordination to meet the different power-output requirements. The integration of the electric motor and battery-charging engine reduces the system complexity. To verify the working efficiency of the energy control strategy for the power system, the NEDC2000 cycle is used for the vehicle driving test, a fuzzy logic controller is established using Matlab/Simulink, and the speed and torque analysis of the components related to power system performance are conducted. Through a dynamic simulation, it is revealed that this fuzzy logic controller can adjust the two power sources (the motor and internal combustion engine) appropriately. The internal combustion engine can be maintained in the optimal operating region with low, medium, and high driving speeds.

scholarly journals The key features of SARS-CoV-2 leader and NSP1 required for viral escape of NSP1-mediated repression

2021 ◽  
Author(s):  
Lucija Bujanic ◽  
Olga Shevchuk ◽  
Nicolai von Kuegelgen ◽  
Katarzyna Ludwik ◽  
David Koppstein ◽  
...  
Keyword(s):  
Drug Targets ◽  
Early Stage ◽  
Nonstructural Protein ◽  
Viral Escape ◽  
Cellular Mechanisms ◽  
Viral Mrnas ◽  
Stem Loop ◽  
Nonstructural Protein 1 ◽  
Global Pandemic ◽  
Cellular Mrnas

SARS-CoV-2, responsible for the ongoing global pandemic, must overcome a conundrum faced by all viruses. To achieve its own replication and spread, it simultaneously depends on and subverts cellular mechanisms. At the early stage of infection, SARS-CoV-2 expresses the viral nonstructural protein 1 (NSP1), which inhibits host translation by blocking the mRNA entry tunnel on the ribosome; this interferes with the binding of cellular mRNAs to the ribosome. Viral mRNAs, on the other hand, overcome this blockade. We show that NSP1 enhances expression of mRNAs containing the SARS-CoV-2 leader. The first stem-loop (SL1) in viral leader is both necessary and sufficient for this enhancement mechanism. Our analysis pinpoints specific residues within SL1 (three cytosine residues at the positions 15, 19 and 20) and another within NSP1 (R124) which are required for viral evasion, and thus might present promising drug targets. Additionally, we carried out analysis of a functional interactome of NSP1 using BioID and identified components of anti-viral defense pathways. Our analysis therefore suggests a mechanism by which NSP1 inhibits the expression of host genes while enhancing that of viral RNA. This analysis helps reconcile conflicting reports in the literature regarding the mechanisms by which the virus avoids NSP1 silencing.

scholarly journals Dynamic simulation analysis of spur gear space driven system with large inertia load

2020 ◽  
Vol 22 (1) ◽  
pp. 33-47
Author(s):  
Chao Li ◽  
Jianfeng Ma ◽  
Xuehao Yin ◽  
Hongbin Yang
Keyword(s):  
Dynamic Simulation ◽  
Simulation Analysis ◽  
Spur Gear ◽  
Driven System

scholarly journals The Role of Prophetic Medicines in the Treatment of COVID-19

2021 ◽  
pp. 34-42
Author(s):  
SMH Kabir ◽  
AAhad M. Osman-Gani
Keyword(s):  
Treatment Guidelines ◽  
Nigella Sativa ◽  
Continuous Growth ◽  
Global Pandemic ◽  
Open Access Journals ◽  
Online Databases ◽  
Global Concern ◽  
Cross Reference ◽  
Natural Honey

Health safety is now a global concern. With the continuous growth of global pandemic in recent times caused by COVID-19 infectious disease, numerous remedies developed which were mostly supportive rather than curative. The objective of this study was to scrutinize reported literature on the inspiration of medical treatment based on Prophetic medicines in the fight against COVID-19. The inception of treatment guidelines using Prophetic medicines is the ideal combination of a specific arrangement of connections between science and Islam. A review of the literature has been conducted across online databases available by Medline, PubMed, Google Scholar, Science Direct, Directory of Open Access Journals (DOAJ) and Cross Reference, while searched to recognize articles associated with Prophetic medicines related to the treatment of COVID-19. Qualified studies addressed the treatment guidelines using Nigella Sativa, Anthemis Hyalina and Natural Honey were accounted. The findings revealed useful information that can be valuable to researchers working on the treatment of corona virus. Alternatively, this paper is one of the few systematic reviews on the treatment guidelines based on prophetic medicines in the fight against COVID-19.

Dynamic Simulation Analysis of the Crane Hoisting Process Based on Adams

2014 ◽  
Vol 940 ◽  
pp. 132-135 ◽  
Author(s):  
Yi Fan Zhao ◽  
Ling Sha ◽  
Yi Zhu
Keyword(s):  
Dynamic Simulation ◽  
Simulation Analysis ◽  
Three Dimensional ◽  
Wire Rope ◽  
Dynamics Simulation ◽  
Dimensional Model ◽  
Analysis Model ◽  
Three Dimensional Model ◽  
Adams Software ◽  
Simulation Results

Established the dynamics simulation analysis model of crane hoisting mechanism based on the theory of dynamics in Adams software, and then through the three dimensional model of lifting mechanism dynamics entities, the constraints, load, drive can be added, the motion law can be defined to simulation analysis the change of the force of wire rope, the change of displacement, velocity and acceleration of lifting weight in the lifting process. On the basis of the simulation results, it can make a great improvement for the structure of crane and provide a meaningful theoretical reference for the hoisting machinery innovation design.

scholarly journals Sensory and Physicochemical Evaluation of Acacia and Linden Honey Adulterated with Sugar Syrup

Sensors ◽  
2020 ◽  
Vol 20 (17) ◽  
pp. 4845
Author(s):  
Zsanett Bodor ◽  
Zoltan Kovacs ◽  
Mahmoud Said Rashed ◽  
Zoltán Kókai ◽  
István Dalmadi ◽  
...  
Keyword(s):  
European Union ◽  
Physicochemical Properties ◽  
Profile Analysis ◽  
Electronic Tongue ◽  
Medical Product ◽  
Sensory Profile ◽  
High Price ◽  
Sugar Syrup ◽  
Physicochemical Evaluation

Honey is produced by honeybees and is used as a food and medical product. Adulteration of honey has been a problem for several years now because of the relatively high price of honey on the market according to its valuable composition. The aim of our study is to determine the physicochemical properties of authentic Hungarian linden and acacia honeys (pure samples or manipulated ones blended with sugar syrup) as well as commercially available blends of European Union (EU) non-European Union (non-EU) honeys. Authentic linden and acacia were blended with sugar syrup at 10%, 20% and 50% concentration levels, and physicochemical properties were determined according to the methods of the International Honey Commission. Our objectives also included testing of the performance of electronic sensory techniques (electronic tongue (ET) and electronic nose (EN)) in the detection of adulteration, and the results are compared to the sensory profile analysis. The results provide good average recognition and prediction abilities for the classification of adulterated and authentic honeys (>90% for ET and higher than >80 for EN). Misclassifications were found only in the case of honey with 10% added sugar syrup. The methods were also able to reveal adulteration of independently predicted samples.

Dynamic Simulation Analysis of Asymmetric Involute Gear Drive System

2012 ◽  
Vol 215-216 ◽  
pp. 974-977 ◽  
Author(s):  
Li Ming Lian ◽  
Gui Min Liu
Keyword(s):  
Dynamic Simulation ◽  
Dynamic Characteristics ◽  
Simulation Analysis ◽  
Dynamic Performance ◽  
Transmission System ◽  
Drive System ◽  
Gear Transmission ◽  
Gear Drive ◽  
Involute Gear ◽  
Gear Transmission System

The dynamic performance of asymmetric involute gear transmission system is analyzed by the MSC.ADAMS software during the paper. By comparative analyzed with the traditional dynamic characteristics of symmetrical involute straight gear transmission, it can be summarized that the asymmetric involute gear transmission system has better vibration characteristics in the course of transmission.

Dynamic Simulation Analysis of Humanoid Robot Walking System Based on ADAMS

2019 ◽  
Vol 24 (1) ◽  
pp. 58-63 ◽  
Author(s):  
Bangcheng Zhang ◽  
Chen Shao ◽  
Yongsheng Li ◽  
Haidong Tan ◽  
Dawei Jiang
Keyword(s):  
Dynamic Simulation ◽  
Humanoid Robot ◽  
Simulation Analysis
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