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Synthesis, In-Silic...
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway
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- Ferreira, Oberdan Oliveira (författare)
- Fed Univ Para, Brazil
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- Mali, Suraj N. (författare)
- Birla Inst Technol, India
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- Jadhav, Bhagwat (författare)
- Govt Maharashtra, India
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- Chtita, Samir (författare)
- Hassan II Univ Casablanca, Morocco
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- Kuznetsov, Aleksey (författare)
- Univ Tecn Federico St Maria, Chile
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- Bhandare, Richie R. (författare)
- Ajman Univ, U Arab Emirates
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- Shaik, Afzal B. (författare)
- Jawaharlal Nehru Technol Univ Kakinada, India
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- Siddique, Farhan (författare)
- Linköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten,Bahauddin Zakariya Univ, Pakistan
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- Yadav, Akshay R. (författare)
- KESS, India
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- Lai, Chin-Hung (författare)
- Chung Shan Med Univ, Taiwan
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- Cruz, Jorddy Neves (författare)
- Univ Fed Para, Brazil
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- Andrade, Eloisa Helena de Aguiar (författare)
- Fed Univ Para, Brazil; Adolpho Ducke Lab, Brazil
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- Arvindekar, Snehal (författare)
- Bharati Vidyapeeth Coll Pharm, India
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- Jawarkar, Rahul D. (författare)
- Dr Rajendra Gode Inst Pharm, India
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- de Oliveira, Mozaniel Santana (författare)
- Adolpho Ducke Lab, Brazil
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(creator_code:org_t)
- WORLD SCIENTIFIC PUBL CO PTE LTD, 2023
- 2023
- Engelska.
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Ingår i: JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY. - : WORLD SCIENTIFIC PUBL CO PTE LTD. - 2737-4165. ; 22:7, s. 795-814
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Malaria is a serious illness transmitted through the bite of an infected mosquito, which is caused by a type of parasite called plasmodium and can be fatal if left untreated. Thus, newer antimalarials with unique mode of actions are encouraged. Fused pyridines have been vastly reported for numerous pharmacological activities including but not limited to analgesics, antitubercular, antifungal, antibacterial and antiapoptotic agents. In a current study, a series of substituted Imidazo[1,2-a]pyridine-3-carboxamides (IMPCs) (SM-IMP-01-13) along with some hydrazides (DA-01-DA-02) were synthesized and characterized by Fourier-transform infrared spectroscopy (FTIR), 1H-/13C-NMR (proton/carbon nuclear magnetic resonance), elemental analyses and mass spectra. These synthesized analogies were subjected for in vitro biological activities such as Brine Shrimp lethality (BSL), and assay of ss-hematin formation inhibitions. The BSL assay results suggested that compounds, SM-IMP-09, SM-IMP-05 were found to be less toxic and they also had comparable toxicity as of 5-Flurouracil (control) ((e.g., at 10 mu g/ml: 20% deaths of nauplii). Derivatives SM-IMP-02, and DA-05 inhibited ss-hematin formation: IC50: 1.849 and 0.042 mu M, respectively). Our molecular docking analysis on plasmodial cysteine protease falcipain-2 indicated that compound DA-05 (-9.993 kcal/mol) had highest docking score and it was comparable to standard Chloroquine (-7.673 kcal/mol). The most active molecule, DA-05 was also retained with lower HOMO-LUMO energy gap as 3.36 eV. Further, we have also analyzed MEP, and other global reactivity indexes for all IMPCs using DFT. Finally, our in-silico pharmacokinetic analysis suggested that all compounds were having good% human oral absorption values (approximate to 100%), good Caco-2 cell permeabilities (>1600 nm/s), and non-carcinogenic profiles.
Ämnesord
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Läkemedelskemi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Medicinal Chemistry (hsv//eng)
Nyckelord
- Pyrimidine; heterocycles; docking; Plasmodium falciparum; antimalarial activity
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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Till lärosätets databas
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Ferreira, Oberda ...
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Mali, Suraj N.
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Jadhav, Bhagwat
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Chtita, Samir
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Kuznetsov, Aleks ...
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Bhandare, Richie ...
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visa fler...
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Shaik, Afzal B.
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Siddique, Farhan
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Yadav, Akshay R.
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Lai, Chin-Hung
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Cruz, Jorddy Nev ...
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Andrade, Eloisa ...
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Arvindekar, Sneh ...
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Jawarkar, Rahul ...
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de Oliveira, Moz ...
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- MEDICIN OCH HÄLSOVETENSKAP
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och Läkemedelskemi
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Linköpings universitet