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Rajab, Mohamed Said
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Chemical Engineering, Chemistry & Bioengineering Chemistry Medicine & Pharmacology

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In Silico Structure-Activity Study of Selected Triterpenoids as Potential Inhibitors of Mycolic Acid Transporter of Mycobacterial MmpL3 Receptor Protein Rajab, Mohamed Said
Sciences of Phytochemistry Volume 3 Issue 2
Publisher : ETFLIN Publishing House

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58920/sciphy0302240

Abstract

Structural features of the triterpenoid skeleton that are necessary for antimycobacterial activity are not well understood. Following the isolation of the triterpenoids ergosterol-5,8-endoperoxide, 6β-hydroxykulactone, 12β-hydroxykulactone, (24R)-24,25-epoxycycloartan-3-one and (3β,24R)-24,25-epoxycycloartan-3-ol, and (3β,24R)-24,25-epoxycycloartan-3-acetate with varying antimycobacterial activity ranging between MIC of 1 µg/ml to128 µg/ml prompted us to study this class of compounds further to shade light on the structural features necessary for their antimycobacterial activity. This in silico study involved docking the triterpenoids on the mycobacterial multi-pharmacophore receptor protein MmpL3. The docking results were compared with the MmpL3 receptor protein co-crystallized TB drug candidate, AU1235, (1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl] urea). The virtual screening revealed key structural features in the triterpenoid skeleton, including the C-3 keto and β-hydroxy group on C-3 or C-6, as important for antimycobacterial activity. Also, the decreased binding affinity for compounds 2 and 7 with an acetate group on C-3 were in tandem with those observed in vitro. Toxicity predictions revealed that this class of compounds had no mutagenic effects and displayed favorable pharmacokinetic parameters. The study reveals the potential of the triterpenoid skeleton exemplified by the readily available ergosterol-5,8-endoperoxide as a useful scaffold in searching and developing effective therapeutic lead entities to facilitate anti-tuberculosis drug discovery.
In Silico Analysis of Limonoid-Based Antifeedants from Melia volkensii Targeting the Ryanodine Receptor in Spodoptera frugiperda Rajab, Mohamed Said
Sciences of Phytochemistry Volume 3 Issue 2
Publisher : ETFLIN Publishing House

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58920/sciphy0302256

Abstract

Spodoptera frugiperda is an invasive pest causing significant crop losses worldwide. Resistance development and health and environmental concerns associated with synthetic insecticides have prompted a search for eco-friendly biopesticides. Limonoids such as salannin, volkensin, and volkensinone, isolated from the East African plant Melia volkensii, show antifeedant activity against S. frugiperda larvae. Volkensin had an ED50 of 3.5 µg/cm², volkensinone (a lactone of volkensin) an ED50 of 6 µg/cm², and salannin an ED50 of 13 µg/cm². Additional limonoids from M. volkensii, including salanninolide and toosendanin, also displayed strong antifeedant effects. With toosendanin already used commercially, a re-evaluation of M. volkensii antifeedant compounds was conducted using in silico techniques. Docking simulations with 3D models of these limonoids and the S. frugiperda ryanodine receptor protein revealed binding affinities from -6.4 to -7.5 kcal/mol, comparable to those of chlorantraniliprole, a commercial insecticide targeting ryanodine receptors. These binding affinities at two distinct receptor sites align well with in-vitro antifeedant activity, underscoring M. volkensii’s potential for environmentally friendly, receptor-targeted biopesticide development against S. frugiperda.
In Silico Larvicidal Activity Study of Six Limonoids Against Mosquito Larvae (Aedes aegypti L.) Ecdysone Receptor Protein Rajab, Mohamed Said
Sciences of Phytochemistry Volume 3 Issue 1
Publisher : ETFLIN Publishing House

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58920/sciphy0301217

Abstract

In an earlier study, six limonoids namely pyroangolensolide, calodendrolide, limonin, limonin diosphenol, harrisonin and pedonin were reported to exhibit varying larvicidal activity against Aedes aegypti L. second instar larvae. The degraded limonoids exhibited a higher larvicidal activity relative to the more complex compounds. To investigate this observation at the relevant Aedes aegypti L. receptor level, the six limonoids were subjected to an in silico docking study to evaluate the binding characteristics of the selected limonoids in the ecdysone receptor (EcR) protein (PDB code 1z5x). This was compared with the binding affinity of the dipteran specific ecdysone agonist, RH 5849 (1,2-Dibenzoyl-1-tert-butylhydrazine). The EcR protein1z5x-LBP was identified from literature data. The binding energies of the ligands docked in the EcR protein 1z5x-LBP ranged from 3.0 to -9.1 kcal/mol and the dissociation constants (Kd) ranged from 2.10×10-7 M to 1.59×10+2 M. RH 5849 had a binding energy of -8.9 kcal/mol which was comparable with those displayed by pyroangolensolide (-9.1 kcal/mol) and calodendrolide (-9.0 kcal mol). Two pharmacophoric factors were important in the observed binding: (a) the hydrogen-bonding interactions by the residues Arg 271, Arg 275 Tyr 296. Thr231 and Ala 286 and (b) the hydrophobic pocket residues Met 268, Met 272, Met 269, Phe 285, and Leu 308. The binding affinities of the selected limonoids in the EcR pocket compared well with the observed larvicidal activity as reported earlier and in the literature. This study offers an opportunity to develop structurally simpler and specific receptor targeted larvicides against Aedes aegypti L.
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