[Retracted] Molecular Docking and Green Synthesis of Bioinorganic TiO₂ Nanoparticles against E.coli and S.aureus

Table 2

The docking score, ECoul (Coulomb energy), Glide evdw (van der Waals energy), interacting residues, and the type of interaction of 27 bioactive substances with the protein thymidylate kinase were calculated (TMPK). The docking scores were determined using Schrodinger Maestro Glide software (version 2018.1), where HB stands for hydrogen bonding and Pi-Pi stands for a -bond.

Target protein	Name of the compound	Docking score	Glide ECoul (coulomb	Glide evdw (kcal/mol	Glide energy (coulomb	Interacting residues (HB/Pi-Pi)
4QGG	4,5-Dihydroxy-7,8-dimethoxyflavone	−4.54	−5.05	−27.85	−32.90	ARG70/PHE66 and TYR100
	Apigenin	−4.50	−9.08	−22.54	−31.62	ARG48/3(HOH)
	Beta-caryophyllene	−2.15	−1.11	−11.78	−12.89	—
	Beta-elemene	−2.56	0.14	−13.99	−13.86	—
	Beta-sitosterol	−3.79	−7.16	−22.67	−29.83	THR16
	Bieugenol	−5.66	−5.99	−21.32	−27.31	GLU37, ARG48 and HOH
	Carnosic acid	−4.44	−9.94	−8.65	−18.59	GLU37, ARG48 and 2(HOH)
	Carvacrol	−4.31	−3.14	−19.39	−22.53	ARG70 and SER97
	Cirsilineol	−4.96	−6.53	−29.93	−36.47	ARG92 and ARG97/PHE66 and TYR100
	Cirsimartin	−4.56	−6.97	−25.67	−32.64	SER97/TYR100
	Citrusin C	−7.90	−16.83	−12.97	−29.80	ARG36, ARG48 and HOH
	Dehydrodieugenol	−6.14	−12.16	−21.86	−34.02	ARG36 and ARG48 and 2(HOH)
	Eugenol	−4.86	−5.62	−21.37	−26.99	SER97/TYR100
	Germacrene D	−3.04	−0.18	−13.14	−13.32	-
	Isoorientin	−8.70	−17.56	−25.95	−43.51	2(HOH)
	Isovitexin	−7.31	−18.99	−25.42	−44.41	TYR100 and HOH
	Linalool	−2.85	−6.17	−13.69	−19.86	ARG48 and HOH
	Luteolin	−5.14	−7.41	−26.85	−34.26	PHE66 and ARG70/PHE66 and TYR100
	Molludistin	−8.12	−13.68	−28.34	−42.02	ARG48 and HOH
	Myrtenal	−4.34	−6.45	−16.27	−22.71	ARG70 and SER97
	Oleanolic acid	−5.10	−18.56	−13.29	−31.86	GLY12, ARG36, ARG48 and 2(HOH)
	Orientin	−10.68	−21.82	−28.82	−50.64	GLN101 and 2(HOH)
	Rosmarinic acid	−11.45	−28.73	−25.73	−54.45	ARG48, SER96, GLN101 and 4(HOH)/PHE66
	Stigmasterol	−3.27	−5.21	−17.72	−22.93	-
	Ursolic acid	−4.38	−17.56	−10.81	−28.37	ARG36 and ARG48 and 3(HOH)
	Vicenin-2	−11.02	−21.47	−31.71	−53.18	SER96 and HOH
	Vitexin	−10.27	−24.46	−22.84	−47.29	GLN101 and 3(HOH)