Structure-based virtual screening, molecular docking, ADMET and molecular simulations to develop benzoxaborole analogs as potential inhibitor against Leishmania donovani trypanothione reductase

2016 ◽  
Vol 37 (1) ◽  
pp. 60-70 ◽  
Author(s):  
Rajan Kumar Pandey ◽  
Bajarang Vasant Kumbhar ◽  
Shyam Sundar ◽  
Ambarish Kunwar ◽  
Vijay Kumar Prajapati
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Leishmania Donovani ◽  
Molecular Simulations ◽  
Trypanothione Reductase ◽  
Potential Inhibitor

Novel β-carboline–quinazolinone hybrid as an inhibitor of Leishmania donovani trypanothione reductase: Synthesis, molecular docking and bioevaluation

MedChemComm ◽  
2015 ◽  
Vol 6 (2) ◽  
pp. 351-356 ◽  
Author(s):  
Shikha S. Chauhan ◽  
Shashi Pandey ◽  
Rahul Shivahare ◽  
Karthik Ramalingam ◽  
Shagun Krishna ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Sites ◽  
Leishmania Donovani ◽  
Docking Studies ◽  
Trypanothione Reductase ◽  
Molecular Docking Studies

Novel β-carboline–quinazolinone hybrids are able to inhibit Leishmania donovani TR (LdTR). Molecular docking studies to investigate possible binding sites were performed.

scholarly journals Molecular docking and structure-based virtual screening studies of potential drug target, CAAX prenyl proteases, of Leishmania donovani

2016 ◽  
Vol 34 (11) ◽  
pp. 2367-2386 ◽  
Author(s):  
Shalini Singh ◽  
Sitrarasu Vijaya Prabhu ◽  
Venkatesan Suryanarayanan ◽  
Ruchika Bhardwaj ◽  
Sanjeev Kumar Singh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Drug Target ◽  
Leishmania Donovani ◽  
Potential Drug Target ◽  
Potential Drug

scholarly journals MOLECULAR DOCKING STUDIES OF PHYTOCHEMICALS AGAINST LEISHMANIA DONOVANI TRYPANOTHIONE REDUCTASE

2018 ◽  
Vol 9 (1) ◽  
pp. 61-65
Author(s):  
Ram Kothandan ◽  
Muthusaravanan Sivaramakrishnan ◽  
Vivek Jagadeesan Sharavanan ◽  
Ramakrishnan Sivasubramanian ◽  
Vinohar Stephen Rapheal
Keyword(s):  
Molecular Docking ◽  
Leishmania Donovani ◽  
Docking Studies ◽  
Trypanothione Reductase ◽  
Molecular Docking Studies

Dose COVID-19 Uncovered a New Feature of Metronidazole Drug?

2020 ◽  
Author(s):  
Mohammad Seyedhamzeh ◽  
Bahareh Farasati Far ◽  
Mehdi Shafiee Ardestani ◽  
Shahrzad Javanshir ◽  
Fatemeh Aliabadi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Active Sites ◽  
Initial Plasma ◽  
New Feature ◽  
Metronidazole Benzoate ◽  
Global Health Problem ◽  
A Current ◽  
Pro Inflammatory Cytokines

Studies of coronavirus disease 2019 (COVID-19) as a current global health problem shown the initial plasma levels of most pro-inflammatory cytokines increased during the infection, which leads to patient countless complications. Previous studies also demonstrated that the metronidazole (MTZ) administration reduced related cytokines and improved treatment in patients. However, the effect of this drug on cytokines has not been determined. In the present study, the interaction of MTZ with cytokines was investigated using molecular docking as one of the principal methods in drug discovery and design. According to the obtained results, the IL12-metronidazole complex is more stable than other cytokines, and an increase in the surface and volume leads to prevent to bind to receptors. Moreover, ligand-based virtual screening of several libraries showed metronidazole phosphate, metronidazole benzoate, 1-[1-(2-Hydroxyethyl)-5- nitroimidazol-2-yl]-N-methylmethanimine oxide, acyclovir, and tetrahydrobiopterin (THB or BH4) like MTZ by changing the surface and volume prevents binding IL-12 to the receptor. Finally, the inhibition of the active sites of IL-12 occurred by modifying the position of the methyl and hydroxyl functional groups in MTZ. <br>

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