Dataset on theoretical bio-evaluation of 1,2,4-thiadiazole-1,2,4-triazole analogues against epidermal growth factor receptor kinase down regulating human lung cancer

Abstract

Data from eight 1,2,4-thiadiazole-1,2,4-triazole derivatives were used to observe the anti-epidermal growth factor receptor kinase activities of 1,2,4-thiadiazole-1,2,4-triazole analogues thereby reducing human lung cancer. The software used to achieve this work were Spartan 14, Pymol, mgltools_win32_1.5.6, Auto dock vina and biovia2019.ds2019client. Also, the developed QSAR model was developed using the screened descriptors so as to inspect the closeness between the experimental IC 50 and the predicted IC 50 . More so, the binding affinity from 1,2,4-thiadiazole-1,2,4-triazole derivatives - epidermal growth factor receptor kinase complexes using molecular docking approach were reported. Also, the ADMET properties for selected compounds and proposed compounds with better binding affinity were reported.

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“…Autodock Tool was used to set the grid box around the binding site of the proteins as observed in the crystal structures, polar hydrogen atoms were first added to the proteins followed by Gasteiger charges calculation before setting the grid box. The protein files were saved as pdbqt file prior to docking simulation with AutoDock Vinato to calculate binding affinity and Interactions between the ligand and proteins were visualized using discovery studio 2019 [29][30][31][32][33][34][35][36][37][38][39] . However, 3DLigandSite -Ligand binding site prediction Server (https://www.wassmichaelislab.org/3dlig/) was used to identify the active gorge of the proteins based on ligandbinding sites predictions using similar structures 40 .…”

Molecular docking and pharmacokinetics studies of Curcuma longa (Curcumin) potency against Ebola virus

“…The binding pocket of the protein as observed in the crystal structure was set with the aid of AutoDock Tools, polar hydrogens were to the proteins, then Gasteiger charges was added before setting the grid box. The protein file was saved in pdbqt format and docking simulation was carried out using AutoDock Vina [24][25][26][27][28][29][30][31][32] for the calculation of binding affinity of the target receptorligand complex. Hydrogen bonding, and other hydrophobic interactions between the ligand and proteins were visualized using Discovery Studio 2019.…”

In silico investigations of triazole -trimethoxyphenyl hybrids as anti-proliferative agents against adenocarcinomic human alveolar basal epithelial cells (A549): DFT, QSAR and Molecular Docking Approaches

“…Molecular descriptors and Docking analysisThe quantum chemical descriptors of triazole-trimethoxyphenyl hybrids obtained from B3LYP/6-31G(d,p) method are provided in Table2. The HOMO energies for the triazole-trimethoxyphenyl hybrids ranged from − 5.40 eV (TPD 25) to -8.69 eV (TPD 13), suggesting that TPD 11 and TPD 25 have higher propensity to donate electrons to the protein receptor, particularly to the electron acceptor hydrogen and carbon atoms within the receptor(Oyebamiji et al, 2021). The LUMO and chemical potential energies of TPD 11 (-1.98 and − 3.75 eV) and TPD 25 (-1.98 and − 3.69 eV), respectively, are lower than that of Etoposide (-0.10 and − 2.72 eV), indacting that TPD 11 and TPD 25 can readily receive electrons from the surrounding (protein) than Etoposide (Nehra et al, 2021; Pal and Chattaraj, 2022).…”