Structure-based in-silico rational design of a selective peptide inhibitor for thymidine monophosphate kinase of mycobacterium tuberculosis

2010 ◽  
Vol 17 (5) ◽  
pp. 1173-1182 ◽  
Author(s):  
Manoj Kumar ◽  
Sujata Sharma ◽  
Alagiri Srinivasan ◽  
Tej P. Singh ◽  
Punit Kaur
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
Rational Design ◽  
Peptide Inhibitor ◽  
Thymidine Monophosphate

In the Quest for a Stable Triplet State in Small Polyaromatic Hydrocarbons : An In-Silico Tool for Rational Design and Prediction

2019 ◽  
Author(s):  
Madhumita Rano ◽  
Sumanta K Ghosh ◽  
Debashree Ghosh
Keyword(s):  
Triplet State ◽  
Small Molecules ◽  
In Silico ◽  
Qualitative Agreement ◽  
Rational Design ◽  
Polyaromatic Hydrocarbons ◽  
Spin Hamiltonian ◽  
Spin Frustration ◽  
Computationally Efficient ◽  
High Level

<div>Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.</div>

Thymidine (monophosphate) analogues as Mycobacterium tuberculosis thymidylate kinase inhibitors

2002 ◽  
Author(s):  
Philippe Van Rompaey ◽  
Vanheusden Veerle ◽  
Sylvie Pochet ◽  
Hélene Munier-Lehmann ◽  
Matheus Froeyen ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Kinase Inhibitors ◽  
Thymidylate Kinase ◽  
Thymidine Monophosphate

scholarly journals Rational design of potent anti-COVID-19 main protease drugs: An extensive multi-spectrum in silico approach

2021 ◽  
Vol 330 ◽  
pp. 115636
Author(s):  
Sajjad Ahmad ◽  
Yasir Waheed ◽  
Saba Ismail ◽  
Muzammil Hasan Najmi ◽  
Jawad Khaliq Ansari
Keyword(s):  
In Silico ◽  
Rational Design ◽  
Main Protease

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

Rational Design of Macrolides by Virtual Screening of Combinatorial Libraries Generated through in Silico Manipulation of Polyketide Synthases

2006 ◽  
Vol 49 (6) ◽  
pp. 2077-2087 ◽  
Author(s):  
Sergey B. Zotchev ◽  
Alla V. Stepanchikova ◽  
Anastasia P. Sergeyko ◽  
Boris N. Sobolev ◽  
Dmitrii A. Filimonov ◽  
...  
Keyword(s):  
Virtual Screening ◽  
In Silico ◽  
Rational Design ◽  
Combinatorial Libraries ◽  
Polyketide Synthases
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