Computational analysis of CYP3A4-mediated metabolism to investigate drug interactions between anti-TB and anti-HIV drugs in HIV/TB co-infection

Mannu, Jayakanthan; Jenardhanan, Pranitha; Mathur, Premendu P.

doi:10.1007/s00044-013-0680-7

Cited by 4 publications

(2 citation statements)

References 38 publications

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“…As per the meticulous literature studies, it was found that Roussel et al, Yano et al, Jayakanthan et al, and Manuu et al also performed the docking studies on CYP3A4. They showed that the interaction of the inhibitor with Arg 212 of CYP3A4 is considered as a key residue for the inhibition of the enzyme 63–66 . Thus, we can conclude that based on the docking score and presence of crucial interactions, 3f and 3d can be considered as the potent inhibitors of CYP3A4 protein.…”

Section: Resultsmentioning

confidence: 80%

Click chemistry‐inspired design, synthesis, and molecular docking studies of biscoumarin derivatives using carbon‐based acid catalyst

Agarwal¹,

Sethiya

Teli

et al. 2020

Journal of Heterocyclic Chem

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A green and eco‐benign synthesis of biscoumarin derivatives using carbon sulfonic acid, a solid support catalyst has been described. The reaction involved a one‐pot two‐component reaction of 4‐hydroxycoumarin and aldehyde using carbon sulfonic acid involving Knoevenegal‐Michael condensation. A series of aromatic (bearing electron withdrawing and releasing group) and heteroaromatic aldehydes has been converted to biscoumarins with excellent isolated yields. The reaction is in compliance with green principles, that is, inexpensive catalyst, easy to prepare, nontoxic, easy handling, reusable up to five recycle runs, easy separation, short reaction time, no need of time consuming column purification, high yielding, and so on. The synthesized catalyst and biscoumarin derivatives were well characterized by spectral analysis. The molecular modeling studies showed that the designed molecular scaffolds (3a‐j) showed outstanding interaction with methylenetetrahydrofolate reductase (MTHFR) and cytochrome P450 3A4 (CYP3A4) proteins. It was noticed that 3f (−17.55 kJ/mol) and 3d (−26.23 kJ/mol) showed the highest docking score against CYP3A4 and MTHFR proteins, respectively.

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Section: Resultsmentioning

confidence: 80%

Click chemistry‐inspired design, synthesis, and molecular docking studies of biscoumarin derivatives using carbon‐based acid catalyst

Agarwal¹,

Sethiya

Teli

et al. 2020

Journal of Heterocyclic Chem

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show abstract

“…3 HIV-TB co-infection is a deadly setback as a multitude of complications make the concurrent treatment of HIV-TB more complicated. These include drug-drug interactions, 4 overlapping toxicity, 5 non-adherence 6 and TB-associated immune reconstitution inflammatory syndrome (IRIS). 5 Another major challenge is drug resistance.…”

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confidence: 99%

Synthesis and in vitro evaluation of substituted 3-cinnamoyl-4-hydroxy-pyran-2-one (CHP) in pursuit of new potential antituberculosis agents

et al. 2018

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Tuberculosis is an ever-evolving infectious disease that urgently needs new drugs. In the search for new antituberculosis agents, a library of 3-cinnamoyl-4-hydroxy-6-methyl-2-pyran-2-ones (CHPs) () was synthesized and evaluated against a standard virulent laboratory strain of H37Rv. Out of 25 compounds,, , and ( and ) showed least, moderate, good and appreciable activities, respectively, based on minimum inhibitory concentrations (MICs). Both and exhibited an MIC value of 4 μg ml, which was close to those of standard antituberculosis drugs ethambutol, streptomycin and levofloxacin. Neither nor showed any activity against Gram-positive or Gram-negative bacteria and even against non-tuberculous mycobacterium, . Thus, like the antituberculosis drugs rifampicin, isoniazid and pretomanid, they are highly TB specific. All the pyrone-based chalcones showed no recognizable level of cytotoxicity against normal human kidney cell line (HEK-293) up to 80 μM concentration and 11 exhibited an IC ≤ 100 μM (highest tested concentration). On further investigation, both and proved to be nontoxic against four human cell lines but proved to be a better choice as it did not reach IC even at 100 μM (highest tested concentration) while the IC of was around 80 μM. In conclusion, our results demonstrate that is specific against with no appreciable toxicity; its activity matches that of some clinically approved antituberculosis drugs and it therefore merits further evaluation.

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Anti-Biofilm Potential and Mechanistic Insight into Sortasea Inhibition by Secondary Metabolites of C. Longa Against Staphylococcus Aureus and Streptococcus Mutans

Jagtap,

Barale,

Mali

et al. 2024

Preprint

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Computational analysis of CYP3A4-mediated metabolism to investigate drug interactions between anti-TB and anti-HIV drugs in HIV/TB co-infection

Cited by 4 publications

References 38 publications

Click chemistry‐inspired design, synthesis, and molecular docking studies of biscoumarin derivatives using carbon‐based acid catalyst

Click chemistry‐inspired design, synthesis, and molecular docking studies of biscoumarin derivatives using carbon‐based acid catalyst

Synthesis and in vitro evaluation of substituted 3-cinnamoyl-4-hydroxy-pyran-2-one (CHP) in pursuit of new potential antituberculosis agents

Anti-Biofilm Potential and Mechanistic Insight into Sortasea Inhibition by Secondary Metabolites of C. Longa Against Staphylococcus Aureus and Streptococcus Mutans

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