TY  - JOUR
T1  - In Silico Assessment of the Insecticidal and Herbicidal Potential of Silichristin Isolated from Silybum Marianum: Pharmacokinetic-Toxicity properties, Molecular Docking, and Molecular Dynamics
AU  - Lanez, Touhami
AU  - Aissaoui, Regadia
AU  - Rebizi, Mohamed Nadjib
AU  - Boussaid, Khadidja
AU  - Elhafnaoui, Lanez
PY  - 2025
DA  - May
Y2  - 2024
DO  - 10.33435/tcandtc.1527511
JF  - Turkish Computational and Theoretical Chemistry
JO  - Turkish Comp Theo Chem (TC&TC)
PB  - Koray SAYIN
WT  - DergiPark
SN  - 2587-1722
SP  - 111
EP  - 124
VL  - 9
IS  - 2
LA  - en
AB  - The present study aims to evaluate the pesticidal potential of a series of novel silichristin analogues isolated from silybum marianum using in silico approaches, focusing on their effects on the 4-hydroxyphenylpyruvate dioxygenase (HPPD) and acetylcholinesterase (AChE) receptors. A combinatorial library of 729 silichristin derivatives was constructed and virtual screening was performed to evaluate their pharmacokinetic and toxicity properties. Molecular docking analyses were performed to assess the binding affinity of the most potent candidates with target proteins. Our findings revealed that all selected compounds exhibited activity against both HPPD and AChE, with SIL3 and SIL7 demonstrating the lowest binding free energies (-8.4 and -7.9 kcal/mol, respectively). Further investigation via molecular dynamic simulation indicated that SIL3 and SIL7remained stable within the HPPD and  AChE active sites, with RMSD values consistently below 2Å throughout the simulation. Overall, these results suggest that the newly identified silichristin derivatives hold promise as anti-pesticide agents.
KW  - 4-hydroxyphenylpyruvate dioxygenase (HPPD)
KW  - acetylcholinesterase (AChE)
KW  - virtual screening
KW  - binding affinity
KW  - RMSD
CR  - [1] mdfvmşlmvşrmv
CR  - [2]ö irlvişösdşvljklişsdlvişlsd
UR  - https://doi.org/10.33435/tcandtc.1527511
L1  - https://dergipark.org.tr/en/download/article-file/4119477
ER  -