scholarly journals In-silico ANALYSIS OF THE INHIBITORY ACTIVITIES OF NOVEL AZO DERIVATIVES OF BENZIMIDAZOLE ON Mycobacterium tuberculosis DPRE1

2021 ◽  
Vol 14 (03) ◽  
Author(s):  
Geeta Mounika ◽  
Anuradha Khuntia ◽  
Subhendu Nayak ◽  
B. Siva Kumar ◽  
N. Yellasubbaiah ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
In Silico Analysis ◽  
Azo Derivatives ◽  
Inhibitory Activities ◽  
Derivatives Of ◽  
Silico Analysis

scholarly journals In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting Mycobacterium tuberculosis RNA Polymerase and InhA Protein

2020 ◽  
Author(s):  
Md Emran ◽  
Md. Mofijur Rahman ◽  
Afroza Khanam Anika ◽  
Sultana Hossain Nasrin ◽  
Abu Tayab Moin
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Rna Polymerase ◽  
In Silico ◽  
Acyl Carrier Protein ◽  
Low Cost ◽  
In Silico Analysis ◽  
The Past ◽  
Two Agents ◽  
In Silico Biology ◽  
Silico Analysis

Tuberculosis (TB) is a contagious disease, caused by Mycobacterium tuberculosis (MTB) that has infected and killed a lot of people in the past. At present treatments against TB are available at a very low cost. Since these chemical drugs have many adverse effects on health, more attention is now given on the plant-derived phytochemicals as potential agents to fight against TB. In this study, 5 phytochemicals, 4-hydroxybenzaldehyde, benzoic acid, bergapten, psoralen, and p-hydroxybenzoic acid, are selected to test their potentiality, safety, and efficacy against two potential targets, the MTB RNA polymerase and enoyl-acyl carrier protein (ACP) reductase, the InhA protein, using various tools of in silico biology. The molecular docking experiment, drug-likeness property test, ADME/T-test, P450 SOM prediction, pharmacophore mapping, and modeling, solubility testing, DFT calculations, and PASS prediction study had confirmed that all the molecules had the good potentiality to inhibit the two targets. However, two agents, 4-hydroxybenzaldehyde and bergapten were considered as the best agents among the five selected agents and they also showed far better results than the two currently used drugs, that function in these pathways, rifampicin (MTB RNA polymerase) and isoniazid (InhA protein). These two agents can be used effectively to treat tuberculosis.

In silico analysis of DosR regulon proteins of Mycobacterium tuberculosis

Gene ◽  
2012 ◽  
Vol 506 (1) ◽  
pp. 233-241 ◽  
Author(s):  
Suganya Selvaraj ◽  
Vaishnavi Sambandam ◽  
Dipasri Sardar ◽  
Sharmila Anishetty
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
In Silico Analysis ◽  
Dosr Regulon ◽  
Silico Analysis

scholarly journals Analysis of Expression Profile of Mammalian Cell Entry (mce) Operons of Mycobacterium tuberculosis

2003 ◽  
Vol 71 (10) ◽  
pp. 6083-6087 ◽  
Author(s):  
Ashwani Kumar ◽  
Mridula Bose ◽  
Vani Brahmachari
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Expression Profile ◽  
In Silico ◽  
Infected Animal ◽  
In Silico Analysis ◽  
Cell Entry ◽  
Animal Tissues ◽  
Mce Operons ◽  
Silico Analysis

ABSTRACT The sequencing of the complete genome of M. tuberculosis H37Rv has resulted in the recognition of four mce operons in its genome by in silico analysis. In an attempt to understand the significance of the redundancy of mce operons, we analyzed the expression profile of mce operons after different periods of growth in culture as well as during in vivo infection. Our results strongly suggest that mce1 is expressed as a polycistronic message. In culture from day 8 to day 12, expression of only mce1 was observed, but as the cultures progress towards stationary phase the expression profile of mce operons was altered; the transcripts of the mce1 operon were barely detected while those of the mce4 operon were prominent. In an analysis of the expression of mce operons in tubercle material collected from infected animal tissues, we detected the expression of mce1, -3 and -4. Our results imply that mce operons other than mce1 are also expressed during infection and that it is necessary to examine their role in pathogenesis.

scholarly journals In silico analysis of the inhibitory activities of GABA derivatives on 4-aminobutyrate transaminase

2017 ◽  
Vol 10 ◽  
pp. S1267-S1275 ◽  
Author(s):  
Hira Iftikhar ◽  
Sidra Batool ◽  
Aakash Deep ◽  
Balasubramanian Narasimhan ◽  
Prabodh Chander Sharma ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Gaba Derivatives ◽  
Inhibitory Activities ◽  
Silico Analysis

scholarly journals Prediction of B-cell epitope by in silico analysis of Mycobacterium tuberculosis Ag85B antigen

2020 ◽  
pp. 101-109
Author(s):  
Nihayatul Karimah ◽  
Sabar Pambudi
Keyword(s):  
Mycobacterium Tuberculosis ◽  
B Cell ◽  
In Silico ◽  
Cell Epitope ◽  
Docking Simulation ◽  
In Silico Analysis ◽  
Protein Biomarkers ◽  
B Cell Epitopes ◽  
Good Target ◽  
Silico Analysis

Mycobacterium tuberculosis (Mtb) is a causative pathogen of tuberculosis (TB) that emerges as one of the deadliest communicable diseases in Indonesia. The quest for protein biomarkers for TB has been conducted in order to develop a TB diagnostic kit and a TB vaccine. One of the abundant biomarkers in the TB infected human serum is the Ag85B antigen. In this study, we employed immunoinformatic prediction tools such as Ellipro and VaxiJen to predict the B-cell epitopes of Ag85B wildtype and multidrug resistance type (mutant). We then performed molecular docking simulation to evaluate the predicted epitopes using HADDOCK. The screening of both continuous and discontinuous B-cell epitopes using criteria-based analysis resulted in the eight linear epitopes and two conformational epitopes in Ag85B with high antigenicity. The in silico analysis showed no major differences between Ag85B wildtype and Ag85B mutant, implying Ag85B a good target for TB vaccine candidates but not for a specific biomarker that differentiates wild-type and mutant TB.

scholarly journals In silico analysis of anticancer effects of anabasine derivatives

2021 ◽  
Vol 134 (1) ◽  
pp. 6-19
Author(s):  
N.L. Shapekova ◽  
◽  
R.Z. Safarov ◽  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Chloroacetic Acid ◽  
Isobutyric Acid ◽  
Isovaleric Acid ◽  
Crotonic Acid ◽  
Lipinski’S Rule ◽  
Anticancer Effects ◽  
Derivatives Of ◽  
Silico Analysis

In the paper a review of using of different derivatives of anabasine is represented. As well results of computer QSAR investigations of N-(anabazinil)-isobutyric acid, N-(anabazinil)- isovaleric acid, N-(anabazinil)-trimethylacetic acid, N-(anabazinil)-crotonic acid, N-(anabazinil)- chloroacetic acid are represented. For in silico analysis PASS, Molinspiration, OSIRIS software has been used. The results obtained show that summarizing all predictions N-(anabazinil)- isobutyric acid and N-(anabazinil)-chloroacetic acid are acceptable structures for creation new more active and effective derivatives as antitumor medicines. However, considering Cl-containing derivative it was concluded, that this molecule should be changed for decreasing parameters of toxicity with remaining the prospective bioactivity. Most given structures are corresponding to Lipinski’s rule and drug-likeness filters and can be considered as basic structures for constructing some new effective anticancer medicines.

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