scholarly journals A Comprehensive in silico study for the Identification of Therapeutic target against Peripheral Neuropathic Pain in human

2021 ◽  
Author(s):  
Sagar Bhowmik ◽  
Sheikh Mohiuddin Samrat ◽  
Debneela Paul
Keyword(s):  
Clinical Trials ◽  
Neuropathic Pain ◽  
Molecular Docking ◽  
Therapeutic Target ◽  
In Silico ◽  
Homology Modelling ◽  
Unique Contribution ◽  
Peripheral Neuropathic Pain ◽  
Potential Target ◽  
In Silico Study

Background: VGF (non-acronymic) is a neuropeptide precursor or neuro-protein or neurosecretory protein which plays vital roles in the regulation of gastric contractility, mood regulation, and peripheral neuropathic pain and possibly, cancer. Objective: VGF may be a potential target as it has a unique contribution to the development of neuropathic pain which is a target for Oxymatrine (OMTR). Method: Based on this, we have endeavored to discover VGF inhibitors from the ChEMBL database of Oxymatrine (OMTR) analogues by employing homology modelling, molecular docking and pharmacophore analysis. Result: Our in silico investigation reveals that 13-Methoxymatrine has desired characteristics for becoming a future formulation. Conclusion: To confirm the efficacy of this compound, essential animal and clinical trials are needed to be performed. We believe that our present study will help to find an efficient and effective therapy for treating neuropathic pain in human which is modulated by VGF.

In silico Repurposing of Anticancer Drug (5-Fluorouracil) as an Antibacterial Agent against Klebsiella pneumoniae

2021 ◽  
Vol 18 ◽  
Author(s):  
Amey Sharma ◽  
Apoorva Rana ◽  
Lakshya Mangtani ◽  
Aakanksha Kalra ◽  
Ravi Ranjan Kumar Niraj
Keyword(s):  
Molecular Docking ◽  
Klebsiella Pneumoniae ◽  
Thymidylate Synthase ◽  
In Silico ◽  
Homology Modelling ◽  
Klebsiella Pneumonia ◽  
Drug Resistant ◽  
Vitro Analysis ◽  
In Vitro Analysis

Background: Infections caused by drug resistant microorganisms have been increasing worldwide thereby being one of the major causes of morbidity in the 21st century. Klebsiella pneumoniae is one such bacteria causing lung inflammation, lung injury and death. Emergence of hyper-virulent and drug resistant species such as ESBL and CRKP has made this microbe a serious and urgent threat. The pace of emergence of these species is outgrowing the development of novel drug and vaccine candidates thereby focusing on drug repurposing approach. Objective: 1. Homology Modelling of Thymidylate Synthase. 2. Verification of Modelled Structure. 3. Molecular Docking. 4. Molecular Dynamic Simulation of Docked Complex. 5. In vitro analysis of 5-FU activity against Klebsiella pneumonia. Method: The 3-D structure of Thymidylate Synthase was predicted using Swiss-Model server and validated by in silico approaches. - Determination protein-protein interactions using STRING database. - Molecular docking. - MD simulations of 5-FU with predicted structure of thymidylate synthase. - In vitro antimicrobial drug sensitivity assay at different concentrations. Result: Hydrogen bond was observed in Molecular Docking - Protein-ligand complex remains stable during simulation. - 5-FU shows antimicrobial activity against Klebsiella pneumonia during In vitro study. Conclusion: Both In silico as well as in vitro analysis have indicated that 5-FU can potentially be developed as an antimicrobial agent towards Klebsiella pneumonia

Cycloxygenase-2 (COX-2) - A Potential Target for Screening of Small Molecules as Radiation Countermeasure Agents: An In Silico Study

2013 ◽  
Vol 9 (1) ◽  
pp. 35-45
Author(s):  
Jayadev Joshi ◽  
Tapan K. Barik ◽  
Nitisha Shrivastava ◽  
Manali Dimri ◽  
Subhajit Ghosh ◽  
...  
Keyword(s):  
Small Molecules ◽  
In Silico ◽  
Potential Target ◽  
In Silico Study ◽  
Cox 2

scholarly journals Homology Modelling and Molecular Docking Studies of Selected Substituted Benzo[d]imidazol-1-yl)methyl)benzimidamide Scaffolds on Plasmodium falciparum Adenylosuccinate Lyase Receptor

2019 ◽  
Vol 13 ◽  
pp. 117793221986553 ◽  
Author(s):  
Gbolahan O Oduselu ◽  
Olayinka O Ajani ◽  
Yvonne U Ajamma ◽  
Benedikt Brors ◽  
Ezekiel Adebiyi
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Docking ◽  
In Silico ◽  
Homology Modelling ◽  
3D Structure ◽  
Docking Studies ◽  
Binding Energies ◽  
Benzimidazole Derivatives ◽  
Adenylosuccinate Lyase ◽  
In Silico Admet

Plasmodium falciparum adenylosuccinate lyase ( PfADSL) is an important enzyme in purine metabolism. Although several benzimidazole derivatives have been commercially developed into drugs, the template design as inhibitor against PfADSL has not been fully explored. This study aims to model the 3-dimensional (3D) structure of PfADSL, design and predict in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) of 8 substituted benzo[ d]imidazol-1-yl)methyl)benzimidamide compounds as well as predict the potential interaction modes and binding affinities of the designed ligands with the modelled PfADSL. PfADSL 3D structure was modelled using SWISS-MODEL, whereas the compounds were designed using ChemDraw Professional. ADMET predictions were done using OSIRIS Property Explorer and Swiss ADME, whereas molecular docking was done with AutoDock Tools. All designed compounds exhibited good in silico ADMET properties, hence can be considered safe for drug development. Binding energies ranged from −6.85 to −8.75 kcal/mol. Thus, they could be further synthesised and developed into active commercial antimalarial drugs.

Molecular Docking of some Neem Constituents with COX-2 and NOs: An in silico Study

2020 ◽  
Vol 10 (3) ◽  
pp. 134-135
Author(s):  
Sambhav Jain ◽  
Aditya Ganeshpurkar ◽  
Nazneen Dubey
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
In Silico Study ◽  
Cox 2

Combined Pharmacophore and Molecular Docking-based In silico Study of Some Pyrrolyl 1,3,4-oxadiazole benzothioate Derivatives

2015 ◽  
Vol 5 (2) ◽  
pp. 69-80
Author(s):  
Shrinivas Dattatraya Joshi ◽  
Uttam Ashok More ◽  
Manoj Shripad Kulkarni ◽  
Kirankumar Nelaguddad ◽  
Venkatrao Hanumanthrao Kulkarni
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
In Silico Study

scholarly journals In-silico Study of the Developed Hydroxychloroquine-based ACE2 Inhibitor Molecules Against COVID-19: Molecular Modeling and Docking

2021 ◽  
Vol 11 (4) ◽  
pp. 7336-7342
Author(s):  
K. Zaher ◽  
N. E. Masango ◽  
W. Sobhi ◽  
K. E. Kanouni ◽  
A. Semmeq ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Modeling ◽  
In Silico ◽  
Viral Proteins ◽  
In Silico Study ◽  
Docking Calculations ◽  
Portal Of Entry ◽  
Molecular Modeling And Docking ◽  
Materials Studio

In the present study, we will verify the action of hydroxychloroquine-based derivatives on ACE2 which is considered to be the main portal of entry of the SARS-CoV-2 virus and constitutes an exciting target given its relative genetic stability compared to viral proteins. Thus, 81 molecules derived from hydroxychloroquine by substitutions at 4 different positions were generated in-silico and then studied for their affinity for ACE2 by molecular docking. Only 4 molecules were retained because of their affinity and bioavailability demonstrated by molecular dynamics and molecular docking calculations using COSMOtherm and Materials Studio software.

scholarly journals In silico Study of the Interactions between Schiff Base Polyphenols and HPV 16 E6/E6AP/p53 complex

2021 ◽  
pp. 3973-3980
Author(s):  
Jeremiah I. Ogah ◽  
Olatunji M. Kolawole ◽  
Steven O. Oguntoye ◽  
Muhammed Mustapha Suleiman
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
In Silico ◽  
In Silico Analysis ◽  
Docking Study ◽  
Hydrogen Atoms ◽  
Molecular Docking Study ◽  
Hpv 16 ◽  
In Silico Study

The rise in the incidence of cervical cancer globally has accentuate attention to the potential role of polyphenols as anticancer agents. Different studies have demonstrated the role of some polyphenols in altering Human Papillomavirus (HPV) carcinogenesis. Thus, this study was aimed at establishing the potentials of Schiff-based polyphenols from imesatin and satin as anticancer agents through in silico analysis. The polyphenols were synthesized and characterized using elemental analyses, spectroscopic analyses, UV-visible, Infrared, and Nuclear Magnetic Resonance (1H NMR and 13C, NMR). Molecular docking study of the polyphenols was carried out using Auto Dock Vina. The oncogenic E6 protein structure of HPV 16 was obtained from the protein bank (ID: 4XR8). The E6 proteins were prepared using AutoDock tools. Water molecules were removed from the protein molecules while hydrogen atoms were added. Also, the structures of Curcumin and Isomericitrin were obtained from PubChem. Results showed that three different Schiff based polyphenols were obtained from the synthesis; 3-(2’,4’-dimethoxy benzylidene hydrazono) indoline-2-one (DMBH), 3-(2’-hydroxy-4’-methoxy benzylidene hydrazono) indoline-2-one (HMBD), and 3-((4-4’-((2’’, 4’’-dimethoxy benzylidene amino) benzyl)phenyl)imino) indoline-2-one (DMBP). Higher ability of the docked polyphenols to bind to the E6/E6AP/p53 complex when compared to Curcumin was revealed. Also, results showed that the binding energy of Curcumin and Isomericitrin were -7.1kcal/mol and -8.4kcal/mol respectively while that of the polyphenols ranged from -7.4kcal/mol to -7.9kcal/mol. The molecular docking results of the polyphenols used in this study further confirm their potentials as strong anti-cancer agents.

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