In Silico Carborane Docking to Proteins and Potential Drug Targets

2011 ◽  
Vol 51 (8) ◽  
pp. 1882-1896 ◽  
Author(s):  
Matteo Calvaresi ◽  
Francesco Zerbetto
Keyword(s):  
In Silico ◽  
Drug Targets ◽  
Potential Drug ◽  
Potential Drug Targets

scholarly journals In Silico identification of potential drug targets by subtractive genome analysis of Enterococcus faecium DO

2020 ◽  
Author(s):  
Marwah Karim ◽  
MD Nazrul Islam ◽  
G. M. Nurnabi Azad Jewel
Keyword(s):  
Alcohol Dehydrogenase ◽  
Enterococcus Faecium ◽  
In Silico ◽  
Drug Targets ◽  
3D Structure ◽  
Comparative Genomic ◽  
Therapeutic Drug ◽  
Potential Drug ◽  
Novel Drug ◽  
Potential Drug Targets

AbstractOnce believed to be a commensal bacteria, Enterococcus faecium has recently emerged as an important nosocomial pathogen worldwide. A recent outbreak of E. faecium unrevealed natural and in vitro resistance against a myriad of antibiotics namely ampicillin, gentamicin and vancomycin due to over-exposure of the pathogen to these antibiotics. This fact combined with the ongoing threat demands the identification of new therapeutic targets to combat E. faecium infections.In this present study, comparative proteome analysis, subtractive genomic approach, metabolic pathway analysis and additional drug prioritizing parameters were used to propose a potential novel drug targets for E. faecium strain DO. Comparative genomic analysis of Kyoto Encyclopedia of Genes and Genomes annotated metabolic pathways identified a total of 207 putative target proteins in E. faecium DO that showed no similarity to human proteins. Among them 105 proteins were identified as essential novel proteins that could serve as potential drug targets through further bioinformatic approaches; such as-prediction of subcellular localization, calculation of molecular weight, and web-based investigation of 3D structural characterization. Eventually 19 non-homologous essential proteins of E. faecium DO were prioritized and proved to have the eligibility to become novel broad-spectrum antibiotic targets. Among these targets aldehyde-alcohol dehydrogenase was found to be involved in maximum pathways, and therefore, was chosen as novel drug target. Interestingly, aldehyde-alcohol dehydrogenase enzyme contains two domains namely acetaldehyde dehydrogenase and alcohol dehydrogenase, on which a 3D structure homology modeling and in silico molecular docking were performed. Finally, eight molecules were confirmed as the most suitable ligands for aldehyde-alcohol dehydrogenase and hence proposed as the potential inhibitors of this target.In conclusion, being human non-homologous, aldehyde-alcohol dehydrogenase protein can be targeted for potential therapeutic drug development in future. However, laboratory based experimental research should be performed to validate our findings in vivo.

scholarly journals Prioritisation of potential drug targets against Bartonella bacilliformis by an integrative in-silico approach

2020 ◽  
Vol 115 ◽  
Author(s):  
Mariella Farfán-López ◽  
Abraham Espinoza-Culupú ◽  
Ruth García-de-la-Guarda ◽  
Federico Serral ◽  
Ezequiel Sosa ◽  
...  
Keyword(s):  
In Silico ◽  
Drug Targets ◽  
Potential Drug ◽  
Bartonella Bacilliformis ◽  
Potential Drug Targets

Identification of potential drug targets by subtractive genome analysis of Bacillus anthracis A0248: An in silico approach

2014 ◽  
Vol 52 ◽  
pp. 66-72 ◽  
Author(s):  
Md. Anisur Rahman ◽  
Md. Sanaullah Noore ◽  
Md. Anayet Hasan ◽  
Md. Rakib Ullah ◽  
Md. Hafijur Rahman ◽  
...  
Keyword(s):  
Bacillus Anthracis ◽  
Genome Analysis ◽  
In Silico ◽  
Drug Targets ◽  
Potential Drug ◽  
Potential Drug Targets

An in silico functional annotation and screening of potential drug targets derived from Leishmania spp. hypothetical proteins identified by immunoproteomics

2017 ◽  
Vol 176 ◽  
pp. 66-74 ◽  
Author(s):  
Miguel A. Chávez-Fumagalli ◽  
Mônica S. Schneider ◽  
Daniela P. Lage ◽  
Ricardo A. Machado-de-Ávila ◽  
Eduardo A.F. Coelho
Keyword(s):  
In Silico ◽  
Functional Annotation ◽  
Drug Targets ◽  
Hypothetical Proteins ◽  
Potential Drug ◽  
Leishmania Spp ◽  
Potential Drug Targets

Estimating novel potential drug targets of Plasmodium falciparum by analysing the metabolic network of knock-out strains in silico

2009 ◽  
Vol 9 (3) ◽  
pp. 351-358 ◽  
Author(s):  
Segun Fatumo ◽  
Kitiporn Plaimas ◽  
Jan-Philipp Mallm ◽  
Gunnar Schramm ◽  
Ezekiel Adebiyi ◽  
...  
Keyword(s):  
Plasmodium Falciparum ◽  
Metabolic Network ◽  
In Silico ◽  
Drug Targets ◽  
Potential Drug ◽  
Knock Out ◽  
Potential Drug Targets

scholarly journals IN SILICO IDENTIFICATION OF TARGET PALINDROMIC GENES AS POTENTIAL DRUG TARGETS IN BREAST CANCER THERAPY

2020 ◽  
Author(s):  
Oladoja Awofisayo
Keyword(s):  
Breast Cancer ◽  
Cancer Therapy ◽  
Peer Review ◽  
In Silico ◽  
Drug Targets ◽  
Health Concern ◽  
Potential Drug ◽  
Breast Cancer Therapy ◽  
Base Pairs ◽  
Potential Drug Targets

Objectives: Diabetes is increasingly recognized as a serious, worldwide public health concern. By early identifying those at risk to develop diabetes and if confirmed to be at pre-diabetes stage adequate care provided for them through lifestyle interventions or even hypoglycemic medications if necessary, thus delaying or preventing their progression to diabetic status. The study aims at assessing the risk of developing type 2 diabetes mellitus (T2DM) among healthy non-diabetic Sudanese in Khartoum city. Breast cancer (BC) is the most common cancer worldwide prevalent among women with more than one million cases and is second only to lung cancer. Methods: The identification of the sequences based on the unique tetramers GCAC, GTCA were selected from experimental work. The16 base pair DNA regulatory sequences of which the motifs area part of containing these motif in genes implicated in cancer CAGE1 (AAGCTGTCATTA), BRCA1(GACTGAGTCAA), ABCB1(CTCTAAGTCAT), ABCB5 (GATATGTTAAAGC) and ABI1(CTTCTGGGAA)  were then selected as novel putative targets in breast cancer therapy based on their selectivity on the BC oncogenes which are not found in the normal human genome 1-23 and the sex chromosomes X and Y were obtained via computational analysis. Results: The single copy base pairs which will be potential drug targets as anticancer drugs were finally obtained as CTGTTATGACTGAGTCAA, CAGE1 with the 17 base pairs CATAAAAGC TGTCATTA and ABCB1 TTGCCAA CTCTAAGT CAT. Conclusion: It is Possible that the in silico discovery of putative anti breast cancer targets of importance in the genome. Peer Review History: Received 18 July 2020; Revised 25 September; Accepted 12 October, Available online 15 November 2020 UJPR follows the most transparent and toughest ‘Advanced OPEN peer review’ system. The identity of the authors and, reviewers will be known to each other. This transparent process will help to eradicate any possible malicious/purposeful interference by any person (publishing staff, reviewer, editor, author, etc) during peer review. As a result of this unique system, all reviewers will get their due recognition and respect, once their names are published in the papers. We expect that, by publishing peer review reports with published papers, will be helpful to many authors for drafting their article according to the specifications. Auhors will remove any error of their article and they will improve their article(s) according to the previous reports displayed with published article(s). The main purpose of it is ‘to improve the quality of a candidate manuscript’. Our reviewers check the ‘strength and weakness of a manuscript honestly’. There will increase in the perfection, and transparency. Received file Average Peer review marks at initial stage: 5.5/10 Average Peer review marks at publication stage: 7.0/10 Reviewer(s) detail: Dr. Nkechi Obiofu Ezenobi, University of Port Harcourt, Nigeria, [email protected] Shahinga Vanji, World Academy of Medical Sciences, Iran,  [email protected] Comments of reviewer(s): Similar Articles: IN SILICO LIGAND-BASED 2D PHARMACOPHORE GENERATION FOR H+/K+ ATPASE INHIBITORS

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