Comprehensive analysis of GTP cyclohydrolase I activity in Mycobacterium tuberculosis H 37 Rv via in silico studies

2020 ◽  
Author(s):  
Preeti Agarwal ◽  
Swati Meena ◽  
Laxman S. Meena
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
Comprehensive Analysis ◽  
Gtp Cyclohydrolase I ◽  
Gtp Cyclohydrolase ◽  
In Silico Studies

Arylquinolinecarboxamides: Synthesis, in vitro and in silico studies against Mycobacterium tuberculosis

2021 ◽  
Author(s):  
Fostino R. B. Bokosi ◽  
Richard M. Beteck ◽  
Audrey Jordaan ◽  
Ronnet Seldon ◽  
Digby F. Warner ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
In Silico Studies

scholarly journals In Silico Investigation of Rv Hypothetical Proteins of Virulent Strain Mycobacterium tuberculosis H37Rv

2013 ◽  
Vol 1 (04) ◽  
pp. 81-88 ◽  
Author(s):  
Zahra M. Al-Khafaji
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
Virulent Strain ◽  
Tuberculosis H37rv ◽  
Real Problem ◽  
Hypothetical Proteins ◽  
Major Function ◽  
Mycobacterium Tuberculosis H37rv ◽  
In Silico Studies ◽  
Wet Lab

Tuberculosis is an universal health problem worldwide. In Iraq the problem is aggravated by drug resistance. In Silico studies usually pave the way for more investigations of the real problem .On the other hand Mycobacterium tuberculosis does not lend itself for deep wet lab studies, therefore, In Silico studies must precede many aspects of experimental work. In Silico studies were carried out using most virulent strain and a model of studies M. tuberculosis H37Rv to investigate some of the hypothetical proteins which compromised about 39% of the annotated proteins. The studied Rv hypothetical proteins were distributed among cellular compartment fractions with high existence in the cytoplasmic fraction (about 67%). Major function prediction of these proteins were found in cellular process section using different approaches of predictions .However , some of these proteins were still await to be included in the important databases such as COG and GO which concerned mainly with function annotation.

scholarly journals In Silico studies of 4-Anilino Quinazoline derivatives as Anti-tubercular Agents

2020 ◽  
Vol 11 (4) ◽  
pp. 7468-7475
Author(s):  
Hemalatha K ◽  
Sujatha K ◽  
Panneerselvam P ◽  
Girija K
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Docking ◽  
Resistant Strain ◽  
In Silico ◽  
Research Work ◽  
Docking Study ◽  
Molecular Docking Study ◽  
In Silico Studies ◽  
Quinazoline Derivatives ◽  
Mycobacterial Cell Wall

Inh A, the Enoyl Acyl Carrier protein Reductase from Mycobacterium tuberculosis is one of the pivotal enzyme involved in the mycobacterial fatty acid elongation cycle and has been considered as an important target for anti-tubercular screening. Inhibition of Inh A affects the biosynthesis of the mycolic acids, which are the central constituents of the mycobacterial cell wall. In the present research work, 4-anilino quinazoline derivatives were designed based on the quinazoline based drugs by means of lipophilic insertion and Fragment replacement. The designed compounds were synthesized, and molecular docking studies were performed on the human pathogenic bacterial enzyme InhA from its parent domain Mycobacterium Tuberculosis. Molecular docking study revealed that compounds SMOQ2, SNAQ3, 4AAQ7, 2AP9, PABAQ10 were found to possess good binding affinity towards the target InhA. With reference to the binding energy obtained from molecular docking study, five compounds were subjected to in vitro anti-tubercular activity against M. tuberculosis  H37Rv and I2487 (Resistant strain) using BACTEC MGIT method. Compound SMOQ2 and 4AAQ7 showed sensitivity in both H37Rv (Sensitive strain) and I2487 (Resistant strain) at the concentration of 250, 500, 1000 and 1500 mcg/mL. In silico Pharmacokinetic predictions of the synthesized compounds were determined using SwissADME online web tool. All the synthesized compounds obeyed the Lipinski's rule of five properties.

Molecular docking and in silico studies on analogues of 2-methylheptyl isonicotinate with DHDPS enzyme of Mycobacterium tuberculosis

2013 ◽  
Vol 22 (10) ◽  
pp. 4755-4765 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Bolin Kumar Konwar ◽  
Rajib Lochan Bezbaruah ◽  
Tarun Chandra Bora
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Docking ◽  
In Silico ◽  
In Silico Studies

scholarly journals Design, Molecular Docking and In-Silico Analysis of Novel thiadiazole-azetidinone hybrids as Potential Antitubercular Agents

2019 ◽  
Vol 10 (4) ◽  
pp. 3694-3703
Author(s):  
Vedika Dadlani ◽  
Pushpendra Tripathi ◽  
Rakesh Somani
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Docking ◽  
In Silico ◽  
Drug Target ◽  
Hydrophobic Interactions ◽  
Shikimic Acid ◽  
Docking Studies ◽  
Shikimate Kinase ◽  
In Silico Studies ◽  
Recent Emergence

The recent emergence of extensively drug-resistant tuberculosis has become a cause of concern for the management of tuberculosis globally.  Shikimic acid pathway seems to be a potential and favorable target for the drug design of new anti-infective agents. This work aims to change the focus from traditional cell approaches to the target-based design of novel thiadiazolyl-azetidinone derivatives with Shikimate kinase as the drug target for anti-tubercular activity. Thiadiazole and azetidinone derivatives were methodically reprised to design a series of 3-chloro-4-(aryl)-1-(5-sulfanyl-1,3,4-thiadiazol-2-yl)azetidin-2-one derivatives (AZ1-AZ12). Molecular docking studies were performed on a crystal model of Mycobacterium tuberculosis Shikimate kinase (MtSK) using Vlife MDS 4.4 suite to evaluate their anti-tubercular potential. Further, drug-likeness properties and ADMET prediction were performed by molinspiration and admetSAR software to better describe the designed molecules as prospective candidates. 3-chloro-4-(4-nitrophenyl)-1-(5-sulfanyl-1,3,4-thiadiazol-2-yl)azetidin-2-one (AZ3), was found to be have better dock score when compared with the natural substrate, Shikimate. Docking studies confirmed that the molecules showed significant binding in the active site region of Shikimate kinase. Strong hydrogen bonding and hydrophobic interactions with amino acid residues and other parameters further explicate their effectiveness for inhibition of MtSK. Also, the physicochemical properties and drug scores for the designed compounds obtained by in silico studies were found to be satisfactory, signifying the overall potential of the designed molecules to be drug candidates. Thus these molecules could be explored as a lead for further anti-tubercular studies with Mycobacterium tuberculosis Shikimate kinase as the drug target.

scholarly journals STABLE ISONIAZID DERIVATIVES: IN SILICO STUDIES, SYNTHESIS AND BIOLOGICAL ASSESSMENT AGAINST Mycobacterium tuberculosis IN LIQUID CULTURE

2020 ◽  
Vol 13 (03) ◽  
pp. 1853-1870
Author(s):  
S. L. Gaonkar ◽  
S. S. Hakkimane ◽  
B. R. Bharath ◽  
V. P. Shenoy ◽  
U. N. Vignesh ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
Liquid Culture ◽  
Biological Assessment ◽  
In Silico Studies
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