Insilico Analysis of Phytoconstituents from Allium sativum as Potential Inhibitors of Inha in Mycobacterium tuberculosis

Kannan, Rmaraj; Alharbi, Naiyf S.; Kadaikunnan, Shine; Rajaram, Shyam Kumar; Alexander, Ronaldo Anuf

doi:10.1590/1678-4324-2016160109

Braz. arch. biol. technol.

2016

DOI: 10.1590/1678-4324-2016160109

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Insilico Analysis of Phytoconstituents from Allium sativum as Potential Inhibitors of Inha in Mycobacterium tuberculosis

Rmaraj Kannan

Naiyf S. Alharbi

Shine Kadaikunnan

et al.

Abstract: Tuberculosis is leading cause of death among the global bacterial infections. The main causative for tuberculosis is

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2023

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Molecular docking and pharmacokinetic studies of bioactive compounds from medicinal plants as promising inhibitory agents against Mycobacterium tuberculosis Enoyl-acyl carrier protein (ACP)-reductase (InhA)

Fawibe,

Lawal,

Mustafa

et al. 2023

Preprint

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Tuberculosis (TB) is a significant global public health challenge. Targeting enoyl-acyl carrier protein (ACP) reductase (InhA), an enzyme involved in mycolic acid biosynthesis, is a promising path to discovering an effective treatment for tuberculosis. This study assessed the inhibitory potential of bioactive compounds from four medicinal plants (Garcinia kola, Moringa oleifera, Newbouldia laevis, and Ocimum gratissimum) and control drugs (Isoniazid and Ethionamide) against InhA. Molecular docking and computational tools were used to evaluate the binding affinities and interactions with InhA's active site. Drug-likeness, binding affinities, bioactivity, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) attributes were determined using online tools. Ten out of twenty-three bioactive compounds studied were screened out due to their violation of Lipinski's, Ghose's, Veber's, Egan's, or Muegge's rules. Interestingly, the remaining thirteen compounds showed stronger binding affinities with InhA than those of the control drugs, depicting them as potential anti-tuberculosis drugs. The binding energy of the bioactive compounds ranged from − 8.0 to -9.5 kcal/mol while those of Isoniazid and Ethionamide, were 6.1 kcal/mol and − 6.0 kcal/mol, respectively. Also, the compounds exhibited hydrogen bonds, hydrophobic, and π stacking interactions with the active site residues of the protein; hence, contributing to their potential as antituberculosis agents. The ADMET property of each of the hit ligands predicted its ability to effectively reach and remain at the target protein to exert its therapeutic influence. The study depicts that the screened bioactive compounds exhibited more favorable docking interactions with the target protein than the control drugs, potentially contributing to tuberculosis treatment.

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Molecular docking and pharmacokinetic studies of bioactive compounds from medicinal plants as promising inhibitory agents against Mycobacterium tuberculosis Enoyl-acyl carrier protein (ACP)-reductase (InhA)

Fawibe,

Lawal,

Mustafa

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

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Insilico Analysis of Phytoconstituents from Allium sativum as Potential Inhibitors of Inha in Mycobacterium tuberculosis

Abstract: Tuberculosis is leading cause of death among the global bacterial infections. The main causative for tuberculosis is

Cited by 1 publication

References 21 publications

Molecular docking and pharmacokinetic studies of bioactive compounds from medicinal plants as promising inhibitory agents against Mycobacterium tuberculosis Enoyl-acyl carrier protein (ACP)-reductase (InhA)

Molecular docking and pharmacokinetic studies of bioactive compounds from medicinal plants as promising inhibitory agents against Mycobacterium tuberculosis Enoyl-acyl carrier protein (ACP)-reductase (InhA)

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