Triazine–pyrimidine based molecular hybrids: synthesis, docking studies and evaluation of antimalarial activity

2014 ◽  
Vol 38 (10) ◽  
pp. 5087-5095 ◽  
Author(s):  
Deepak Kumar ◽  
Shabana I. Khan ◽  
Prija Ponnan ◽  
Diwan S. Rawat
Keyword(s):  
Antimalarial Activity ◽  
Docking Studies ◽  
Molecular Hybrids

A series of novel triazine–pyrimidine hybrids have been synthesized and evaluated for their in vitro antimalarial activity.

scholarly journals Synthesis, antimalarial activity evaluation and molecular docking studies of some novel dispiro-1,2,4,5-tetraoxanes

2015 ◽  
Vol 10 (4) ◽  
pp. 917 ◽  
Author(s):  
Mukesh Kumar Kumawat ◽  
Dipak Chetia
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Docking ◽  
Resistant Strain ◽  
Antimalarial Activity ◽  
Binding Pocket ◽  
Docking Studies ◽  
Spectroscopic Techniques ◽  
Molecular Docking Studies ◽  
Activity Screening

<p class="Abstract">Seven novel dispiro-1,2,4,5-tetraoxane derivatives were synthesized and characterized by a number of analytical and spectroscopic techniques. The molecules were subsequently screened for in vitro antimalarial activity against chloroquine resistant strain of <em>Plasmodium falciparum</em> (RKL-9). At antimalarial activity screening, two compounds, namely 5d (MIC = 15.6 µg/mL or 64.5 µM) and 5f (MIC = 15.6 µg/mL or 54.6 µM) were found to be about 1.5 times more potent against chloroquine resistant strain-RKL-9 compared to chloroquine (MIC = 25.0 µg/mL or 78.3 µM). Molecular docking studies of potent ligands were also performed in cysteine protease binding pocket residues of falcipain-2 as a target protein.</p><p> </p>

scholarly journals Synthesis, Antimalarial Activity, and Docking Studies of Monocarbonyl Analogues of Curcumin

2018 ◽  
Vol 29 (2) ◽  
pp. 92-96
Author(s):  
Amina S. Yusuf ◽  
Ibrahim Sada ◽  
Yusuf Hassan ◽  
Temitope O. Olomola ◽  
Christiana M. Adeyemi ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Antimalarial Activity ◽  
Docking Studies ◽  
Aryl Ring ◽  
Molecular Docking Studies ◽  
Plasmodium Parasite

Abstract The synthesis of five monocarbonyl analogues of curcumin is described. In vitro anti-malarial assay of the compounds was carried out and the effect of the substituents on the aryl ring has been described. The results show that all the five compounds exhibited some reasonable activity against the chloroquine-resistant plasmodium parasite. Molecular docking studies further confirmed the observed biological activity of the compounds.

Pyrazole Schiff Base Hybrids as Anti-Malarial Agents: Synthesis, In Vitro Screening and Computational Study

2018 ◽  
Vol 21 (3) ◽  
pp. 194-203 ◽  
Author(s):  
Shilpy Aggarwal ◽  
Deepika Paliwal ◽  
Dhirender Kaushik ◽  
Girish Kumar Gupta ◽  
Ajay Kumar
Keyword(s):  
Schiff Base ◽  
Antimalarial Activity ◽  
Computational Study ◽  
Docking Study ◽  
Docking Studies ◽  
Binding Energies ◽  
Study Results ◽  
Wide Range ◽  
Parasite Plasmodium Falciparum

Background: Malaria is one of the most vital infectious diseases caused by protozoan parasites of the Plasmodium genus. As P. falciparum, the cause of most of the severe cases of malaria, is increasingly resistant to available drugs such as amodioquine, chloroquine, artemisinin, and antifolates, there is an urgent need to identify new targets for chemotherapy. Objective: This study screened novel pyrazole derivatives carrying iminium & benzothiazole group for antimalarial potential against P. falciparum chloroquine sensitive (3D7) strain. Materials & Methods: Several pyrazole schiff base hybrids with a wide range of substitution have been synthesized via condensation of substituted aniline with substituted 4-formylpyrazole and evaluated for their in vitro antimalarial activity against asexual blood stages of human malaria parasite, Plasmodium falciparum. The interaction of these conjugate hybrids was also investigated by molecular docking studies in the binding site of P. falciparum cystein protease falcipain-2. The pharmacokinetic properties were also studied using ADME prediction. Results: Among all compounds, 6bf and 6bd were found to be potential molecules with EC50 1.95µg/ml and 1.98µg/ml respectively. Docking study results reveal that the pyrazole schiff base derivatives occupy the PfFP binding sites and they show good interactions with significant values of binding energies. Conclusion: We provide evidence which implicates pyrazole Schiff base hybrids as potential prototypes for the development of antimalarial agents.

Inhibition of Hemoglobin Degrading Protease Falcipain-2 as a Mechanism for Anti-Malarial Activity of Triazole-Amino Acid Hybrids

2020 ◽  
Vol 20 (5) ◽  
pp. 377-389 ◽  
Author(s):  
Vigyasa Singh ◽  
Rahul Singh Hada ◽  
Amad Uddin ◽  
Babita Aneja ◽  
Mohammad Abid ◽  
...  
Keyword(s):  
Amino Acid ◽  
Cysteine Protease ◽  
Mammalian Cells ◽  
Antimalarial Activity ◽  
Docking Studies ◽  
Dependent Manner ◽  
Trophozoite Stage ◽  
Hemoglobin Degradation

Background: Novel drug development against malaria parasite over old conventional antimalarial drugs is essential due to rapid and indiscriminate use of drugs, which led to the emergence of resistant strains. Methods: In this study, previously reported triazole-amino acid hybrids (13-18) are explored against Plasmodium falciparum as antimalarial agents. Among six compounds, 15 and 18 exhibited antimalarial activity against P. falciparum with insignificant hemolytic activity and cytotoxicity towards HepG2 mammalian cells. In molecular docking studies, both compounds bind into the active site of PfFP-2 and block its accessibility to the substrate that leads to the inhibition of target protein further supported by in vitro analysis. Results: Antimalarial half-maximal inhibitory concentration (IC50) of 15 and 18 compounds were found to be 9.26 μM and 20.62 μM, respectively. Blood stage specific studies showed that compounds, 15 and 18 are effective at late trophozoite stage and block egress pathway of parasites. Decreased level of free monomeric heme was found in a dose dependent manner after the treatment with compounds 15 and 18, which was further evidenced by the reduction in percent of hemoglobin hydrolysis. Compounds 15 and 18 hindered hemoglobin degradation via intra- and extracellular cysteine protease falcipain-2 (PfFP-2) inhibitory activity both in in vitro and in vivo in P. falciparum. Conclusion: We report antimalarial potential of triazole-amino acid hybrids and their role in the inhibition of cysteine protease PfFP-2 as its mechanistic aspect.

N-Substituted aminoquinoline-pyrimidine hybrids: Synthesis, in vitro antimalarial activity evaluation and docking studies

2019 ◽  
Vol 162 ◽  
pp. 277-289 ◽  
Author(s):  
Shiv S. Maurya ◽  
Aparna Bahuguna ◽  
Shabana I. Khan ◽  
Deepak Kumar ◽  
Rohit Kholiya ◽  
...  
Keyword(s):  
Antimalarial Activity ◽  
Docking Studies ◽  
Activity Evaluation

ChemInform Abstract: 4-Aminoquinoline-1,3,5-triazine: Design, Synthesis, in vitro Antimalarial Activity and Docking Studies.

ChemInform ◽  
2014 ◽  
Vol 45 (4) ◽  
pp. no-no
Author(s):  
Hans Raj Bhat ◽  
Udaya Pratap Singh ◽  
Prashant Gahtori ◽  
Surajit Kumar Ghosh ◽  
Kabita Gogoi ◽  
...  
Keyword(s):  
Antimalarial Activity ◽  
Docking Studies ◽  
Design Synthesis

4-Aminoquinoline-1,3,5-triazine: Design, synthesis, in vitro antimalarial activity and docking studies

2013 ◽  
Vol 37 (9) ◽  
pp. 2654 ◽  
Author(s):  
Hans Raj Bhat ◽  
Udaya Pratap Singh ◽  
Prashant Gahtori ◽  
Surajit Kumar Ghosh ◽  
Kabita Gogoi ◽  
...  
Keyword(s):  
Antimalarial Activity ◽  
Docking Studies ◽  
Design Synthesis

4-Aminoquinoline-pyrimidine-aminoalkanols: synthesis, in vitro antimalarial activity, docking studies and ADME predictions

2015 ◽  
Vol 39 (5) ◽  
pp. 3474-3483 ◽  
Author(s):  
Mohit Tripathi ◽  
Shabana I. Khan ◽  
Anuj Thakur ◽  
Prija Ponnan ◽  
Diwan S. Rawat
Keyword(s):  
Antimalarial Activity ◽  
Docking Studies ◽  
Resistant Strains ◽  
Adme Properties

4-Aminoquinoline-pyrimidine-aminoalkanols displaying good in vitro antimalarial activities against both CQ-sensitive and -resistant strains of P. falciparum, together with favourable resistance-indices and the predicted ADME properties, are reported.

Docking Studies of Structurally Diverse Antimalarial Drugs Targeting PfATP6: No Correlation between in silico Binding Affinity and in vitro Antimalarial Activity.

ChemMedChem ◽  
2009 ◽  
Vol 4 (9) ◽  
pp. 1469-1479 ◽  
Author(s):  
Fatima Bousejra-El Garah ◽  
Jean-Luc Stigliani ◽  
Frédéric Coslédan ◽  
Bernard Meunier ◽  
Anne Robert
Keyword(s):  
Binding Affinity ◽  
In Silico ◽  
Antimalarial Activity ◽  
Docking Studies ◽  
Antimalarial Drugs
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