An in silico study: Novel targets for potential drug and vaccine design against drug resistant H. pylori

2018 ◽  
Vol 122 ◽  
pp. 156-161 ◽  
Author(s):  
Chiranjeevi Pasala ◽  
Chandra Sekhar Reddy Chilamakuri ◽  
Sudheer Kumar Katari ◽  
Ravina Madhulitha Nalamolu ◽  
Aparna R. Bitla ◽  
...  
Keyword(s):  
In Silico ◽  
Vaccine Design ◽  
Drug Resistant ◽  
Potential Drug ◽  
In Silico Study ◽  
Novel Targets ◽  
H Pylori

scholarly journals Phytochemicals as potential drug candidates for targeting SARS CoV 2 proteins, an in silico study

VirusDisease ◽  
2021 ◽  
Author(s):  
Anish Nag ◽  
Ritesh Banerjee ◽  
Rajshree Roy Chowdhury ◽  
Chandana Krishnapura Venkatesh
Keyword(s):  
In Silico ◽  
Potential Drug ◽  
Drug Candidates ◽  
In Silico Study

scholarly journals In Silico Study of Rotavirus VP7 Surface Accessible Conserved Regions for Antiviral Drug/Vaccine Design

PLoS ONE ◽  
2012 ◽  
Vol 7 (7) ◽  
pp. e40749 ◽  
Author(s):  
Ambarnil Ghosh ◽  
Shiladitya Chattopadhyay ◽  
Mamta Chawla-Sarkar ◽  
Papiya Nandy ◽  
Ashesh Nandy
Keyword(s):  
In Silico ◽  
Antiviral Drug ◽  
Vaccine Design ◽  
Conserved Regions ◽  
In Silico Study

Evaluation of Natural Compound as a Potential Drug Against DENV Non-structural Proteins: In silico Study

2014 ◽  
Vol 9 (3) ◽  
pp. 131-141
Author(s):  
Akhilesh Upgade ◽  
Anusha Bhaskar ◽  
P. Kumarasamy
Keyword(s):  
In Silico ◽  
Natural Compound ◽  
Structural Proteins ◽  
Potential Drug ◽  
In Silico Study

scholarly journals Anti-Tubercular Activity of Substituted 7-Methyl and 7-Formylindolizines and In Silico Study for Prospective Molecular Target Identification

Antibiotics ◽  
2019 ◽  
Vol 8 (4) ◽  
pp. 247 ◽  
Author(s):  
Katharigatta N. Venugopala ◽  
Christophe Tratrat ◽  
Melendhran Pillay ◽  
Fawzi M. Mahomoodally ◽  
Subhrajyoti Bhandary ◽  
...  
Keyword(s):  
In Silico ◽  
Target Identification ◽  
Molecular Target ◽  
Malate Synthase ◽  
Drug Resistant ◽  
Peripheral Blood Mononuclear ◽  
Resistant Tuberculosis ◽  
In Silico Study ◽  
Tuberculosis Therapy

Novel series of diversely substituted indolizines were designed, synthesized, and evaluated for their in vitro anti-mycobacterial activity against H37Rv and multi-drug-resistant (MDR) strains of Mycobacterium tuberculosis (MTB). Many compounds exhibited significant inhibitory activity against MTB H37Rv strains. Indolizines 2d, 2e, and 4 were also found to be active against MTB clinical isolates with multi-resistance to rifampicin and isoniazid. Indolizine 4 was identified as the most promising anti-mycobacterial agent, displaying minimum inhibitory concentration (MIC) values of 4 and 32 μg/mL against H37Rv and MDR strains, respectively. Furthermore, an in silico study was carried out for prospective molecular target identification and revealed favorable interactions with the target enzymes CYP 121, malate synthase, and DNA GyrB ATPase. None of the potent molecules presented toxicity against peripheral blood mononuclear (PBM) cell lines, demonstrating their potentiality to be used for drug-sensitive and drug-resistant tuberculosis therapy.

A genome-wide RNAi screen identifies novel targets of neratinib resistance leading to identification of potential drug resistant genetic markers

2012 ◽  
Vol 8 (5) ◽  
pp. 1553 ◽  
Author(s):  
Attila A. Seyhan ◽  
Usha Varadarajan ◽  
Sung Choe ◽  
Wei Liu ◽  
Terence E. Ryan
Keyword(s):  
Genetic Markers ◽  
Rnai Screen ◽  
Drug Resistant ◽  
Potential Drug ◽  
Genome Wide ◽  
A Genome ◽  
Novel Targets

In Silico Study of Structural and Geometrical Requirements of Natural Sesquiterpene Lactones with Trypanocidal Activity

2013 ◽  
Vol 13 (10) ◽  
pp. 1407-1414 ◽  
Author(s):  
L. Fabian ◽  
V. Sulsen ◽  
F. Frank ◽  
S. Cazorla ◽  
E. Malchiodi ◽  
...  
Keyword(s):  
In Silico ◽  
Sesquiterpene Lactones ◽  
Trypanocidal Activity ◽  
In Silico Study

In Silico Study of 1, 4 Alpha Glucan Branching Enzyme and Substrate Docking Studies

2020 ◽  
Vol 17 (1) ◽  
pp. 40-50
Author(s):  
Farzane Kargar ◽  
Amir Savardashtaki ◽  
Mojtaba Mortazavi ◽  
Masoud Torkzadeh Mahani ◽  
Ali Mohammad Amani ◽  
...  
Keyword(s):  
Phylogenetic Tree ◽  
In Silico ◽  
Alpha Helix ◽  
In Silico Analysis ◽  
Glycogen Storage ◽  
Docking Studies ◽  
Random Coil ◽  
Special Topic ◽  
Industrial Biotechnology ◽  
In Silico Study

Background: The 1,4-alpha-glucan branching protein (GlgB) plays an important role in the glycogen biosynthesis and the deficiency in this enzyme has resulted in Glycogen storage disease and accumulation of an amylopectin-like polysaccharide. Consequently, this enzyme was considered a special topic in clinical and biotechnological research. One of the newly introduced GlgB belongs to the Neisseria sp. HMSC071A01 (Ref.Seq. WP_049335546). For in silico analysis, the 3D molecular modeling of this enzyme was conducted in the I-TASSER web server. Methods: For a better evaluation, the important characteristics of this enzyme such as functional properties, metabolic pathway and activity were investigated in the TargetP software. Additionally, the phylogenetic tree and secondary structure of this enzyme were studied by Mafft and Prabi software, respectively. Finally, the binding site properties (the maltoheptaose as substrate) were studied using the AutoDock Vina. Results: By drawing the phylogenetic tree, the closest species were the taxonomic group of Betaproteobacteria. The results showed that the structure of this enzyme had 34.45% of the alpha helix and 45.45% of the random coil. Our analysis predicted that this enzyme has a potential signal peptide in the protein sequence. Conclusion: By these analyses, a new understanding was developed related to the sequence and structure of this enzyme. Our findings can further be used in some fields of clinical and industrial biotechnology.

In Silico Study of Ethylene Biosynthesis: Seeking New Effectors of ACC Synthase and ACC Oxidase

2016 ◽  
Vol 11 (3) ◽  
pp. 346-356
Author(s):  
Nada Ayadi ◽  
Sarra Aloui ◽  
Rabeb Shaiek ◽  
Oussama Rokbani ◽  
Faten Raboud ◽  
...  
Keyword(s):  
In Silico ◽  
Acc Oxidase ◽  
Acc Synthase ◽  
Ethylene Biosynthesis ◽  
In Silico Study

In Silico Identification of a Potent Arsenic Based Approved Drug Darinaparsin against SARS-CoV-2: Inhibitor of RNA Dependent RNA polymerase (RdRp) and Essential Proteases

2020 ◽  
Vol 20 ◽  
Author(s):  
Trinath Chowdhury ◽  
Gourisankar Roymahapatra ◽  
Santi M. Mandal
Keyword(s):  
Rna Polymerase ◽  
Viral Entry ◽  
In Silico ◽  
Rna Dependent Rna Polymerase ◽  
Replication Complex ◽  
In Silico Study ◽  
Life Threatening ◽  
In Vivo Analysis ◽  
3Cl Protease

Background: COVID-19 is a life threatening novel corona viral infection to our civilization and spreading rapidly. Terrific efforts are generous by the researchers to search for a drug to control SARS-CoV-2. Methods: Here, a series of arsenical derivatives were optimized and analyzed with in silico study to search the inhibitor of RNA dependent RNA polymerase (RdRp), the major replication factor of SARS-CoV-2. All the optimized derivatives were blindly docked with RdRp of SARS-CoV-2 using iGEMDOCK v2.1. Results: Based on the lower idock score in the catalytic pocket of RdRp, darinaparsin (-82.52 kcal/mol) revealed most effective among them. Darinaparsin strongly binds with both Nsp9 replicase protein (-8.77 kcal/mol) and Nsp15 endoribonuclease (-8.3 kcal/mol) of SARS-CoV-2 as confirmed from the AutoDock analysis. During infection, the ssRNA of SARS-CoV2 is translated into large polyproteins forming viral replication complex by specific proteases like 3CL protease and papain protease. This is also another target to control the virus infection where darinaparsin also perform the inhibitory role to proteases of 3CL protease (-7.69 kcal/mol) and papain protease (-8.43 kcal/mol). Conclusion: In host cell, the furin protease serves as a gateway to the viral entry and darinaparsin docked with furin protease which revealed a strong binding affinity. Thus, screening of potential arsenic drugs would help in providing the fast invitro to in-vivo analysis towards development of therapeutics against SARS-CoV-2.

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