S Within this study, fifty (50) reported antioxidants obtained from literatures were employed. The SMILES formats in the ligands were retrieved from the PubChem database (https://pubchem.ncbi.nlm.nih.gov/), an open chemistry database, consisting of substance, compound, and bioassay [16]. These antioxidants include SSTR1 Storage & Stability things like: 18-alpha glycrrhetinic acid (AGA) CID_73398, Allyl isothiocyanate- CID_5971, Allyl isothiocyanate CID_5971, 4 -0-caffeolquinic acid – CID_9798666, Alpha-tocotrienol CID_5282347, Andalusol – CID 188448, Ankaflavin – CID 15294091, Andrographolide – CID_ 5318517, Antroquinonol – CID_24875259, Apigenin- CID_5280443, Benzyl isothiocyanate – CID 2346, Bergenin CID_66065, Beta-Mercapto ethanol – CID_1567, Butein – CID 5281222, Carnosic acid – CID_65126, Catalposide – CID_93039, Catechol – CID_289, Celastrol – CID_122724, Maslinic acid – CID_73659, Diallyl disulphide CID_16590, Conchitriol – CID_9929901, Zerumbone – CID_ 5470187, Emodin – CID_3220, Mollugin – CID_ 124219, Fucoxanthin CID_5281239, Gentisic acid – CID_73062, Forsythiaside – CID_5281773, Verproside – CID_12000799, Cymopol – CID_5386672, Naringenin CID_439246, Parthenolide – CID_108068, Scopoletin – CID_5280460, Melatonin – CID_896, Licochalcone A – CID _164676, Schisandrin B CID_108130, Pterostilbene – CID_5280373, Curcumin – CID_969516, Cyanidin 3-0 glucoside-CID_441667, Phenethyl isothiocyanate CID_16741, Resveratrol – CID_445154, Rutin – CID_5280805, S-allyl-L cysteine CID_9793905, Salvianolic acid – CID_6451084, Isoliquiritigenin CID_7427, Withaferin A- CID_265237, Catechin – CID_73160, Galic acid -T.I. Adelusi et al.Heliyon 7 (2021) eCID_370, Delta tocotrienol CID_5282350, Eckol CID_145937, Gamma tocotrienol CID_5282349, Lagascatriol CID_10448831. We converted them to 3-dimensional (3D) structures (.pdb format) for effective virtual screening procedure making use of the on line SMILES Translator at https://cactus.nc i.nih.gov/translate webserver. two.3. Molecular docking protocoland compact the protein although we also made certain the atoms doesn’t jump out with the PBC (Periodic Boundary Condition). RMSD (Root Mean Square Deviation) was calculated and reported as mean SD utilizing the 2004frames for every 20ns production step run for every complicated applying “gmx analyze” GROMACS module after which the H-bonds had been also calculated applying “xmgrace” module. three. ResultProtein Data Bank (PDB) format from the target protein (4ZY3) and ligands were used for the virtual screening even though Auto Dock Tools 1.five.six was employed for the protein optimization, removal of water, adding of polar hydrogen and geisteiger charges. AutoDock Vina [17]was used for the virtual screening on a Linux Ubuntu Operating System. two.4. Pharmacokinetics (ADMET) and drug-likeness properties evaluation Molinspiration On-line Tool (https://molinspiration.com/) was employed to assess the drug-likeliness in the selected antioxidant compounds although properties connected to absorption, distribution, 5-HT3 Receptor Agonist Formulation metabolism, excretion, and toxicity (ADMET) have been evaluated making use of admetSAR webserver (https ://lmmd.ecust.edu.cn/admetsar2/) [18]. two.five. Density functional theory (quantum mechanics) The leading 3 compounds (hits) from the virtual screening have been subjected to quantum mechanical calculation using density functional theory. The Gaussian 09W plan [19] was used for the calculations by optimizing the compounds’ geometries at DFT/B3LYP/6-31G (d’p’) levels. The frontiers orbital energies, the highest occupied molecular orbital (HOMO), the lowest occupied molecular orbital.