An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study

Table 6 Assessment of LeDock using 17 crystal structures of MST3 which have the best sequence identity with our target

PDB ID	Ligand	PUBCHEM CID	IC₅₀ (µM)	LeDock (kcal/mol)	RMSD (Å)
4QMN	Bosutinib	5328940	0.003	− 9.36 ± 0.03	2.20 ± 0.38
4QMY	Staurosporine	44259	0.004	− 8.86 ± 0.06	0.86 ± 0.01
4QMT	Hesperadin	10142586	0.01	− 9.86 ± 0.04	1.20 ± 0.17
4W8E	PF-06645342	91623338	0.0121	− 8.39 ± 0.03	1.79 ± 0.18
4QMP	CDK1/2_Inhibitor_III	5330812	0.014	− 9.28 ± 0.03	1.76 ± 0.12
4QMO	PKR_Inhibitor_C16	67016828	0.019	− 7.64 ± 0.02	0.23 ± 0.04
4QMV	PF-03814735	51346455	0.023	− 9.53 ± 0.07	0.67 ± 0.02
4QMW	PP-121	24905142	0.086	− 8.34 ± 0.01	0.42 ± 0.06
4QO9	Danusertib	11442891	0.16	− 7.86 ± 0.01	0.41 ± 0.07
4U8Z	PF-06447475	72706840	0.178	− 7.62 ± 0.02	0.33 ± 0.03
4QMZ	Sunitinib	5329102	0.21	− 8.54 ± 0.05	2.49 ± 0.05
4QMQ	CP-673451	10158940	0.26	− 8.98 ± 0.02	0.95 ± 0.04
4QMM	AT-9283	11696609	0.46	− 8.53 ± 0.05	1.22 ± 0.25
4QMU	JNJ-7706621	5330790	1.3	− 8.08 ± 0.02	1.20 ± 0.77
4QMS	Dasatinib	3062316	7.4	− 8.83 ± 0.41	3.86 ± 1.63
4QMX	Saracatinib	10302451	11	− 7.50 ± 0.05	1.23 ± 0.11
4QNA	Tp-Fragment	6806574	23	− 5.50 ± 0.06	5.58 ± 0.07
				0.74 ± 0.02*	78.43 ± 3.40**

* Pearson correlation (r) value calculated using the docking scores and IC₅₀ values
** Percent of success rate for pose prediction within the best-scored pose

ISSN: 2661-801X