. 2022 Dec 17;8(12):e12406. doi: 10.1016/j.heliyon.2022.e12406

Table 5.

Metabolites common to two or more fungal isolates and their molecular docking scores.

No.	Proposed ID	Predicted formula	Metabolite occurrence^‡	Precursor m/z [M + H]⁺	Err ppm	RT (min)	Docking scores (kcal/mol)^∗
No.	Proposed ID	Predicted formula	Metabolite occurrence^‡	Precursor m/z [M + H]⁺	Err ppm	RT (min)	1UZN	4Q8I	6P9K
55	Choline sulfate	C₅H₁₃NO₄S	MGK13	184.0633	1.67	0.78	−4.51	−3.94	−3.37
			MGK20	184.0629	4.95	0.78
			MGK31	184.0633	2.76	0.78
56	L-Carnitine	C₇H₁₅NO₃	MGK13	162.1123	1.67	0.78	−4.13	−3.46	−3.69
			MGK14	162.1124	0.43	0.81
			MGK20	162.1123	1.05	0.78
			MGK31	162.1127	−1.43	0.78
			MGK42	162.1117	4.78	0.78
57	Adenosine	C₁₀H₁₃N₅O₄	MGK20	268.1043	4.61	4.56	−6.77	−4.43	−4.45
			MGK33	268.1028	−1.01	2.06
58	Cyclo (L-Leu-L-Pro)	C₁₁H₁₈N₂O₂	MGK31	211.1441	0.02	5.62	−5.57	−4.78	−5.67
	Cyclo (L-Leu-L-Pro)		MGK33	211.1448	−3.31	3.85
59	Cyclo (L-Pro-L-Val)	C₁₀H₁₆N₂O₂	MGK20	197.1287	−1.25	4.86	−5.92	−4.07	−5.55
			MGK31	197.1288	−1.76	5.18
60	Pyridoxamine	C₈H₁₂N₂O₂	MGK20	169.0970	0.92	4.59	−5.26	−5.30	−6.20
			MGK31	169.0970	0.92	4.88
61	Phytosphingosine	C₁₈H₃₉NO₃	MGK13	318.3001	0.54	7.71	−3.77	−2.72	−6.20
			MGK14	318.3000	0.85	7.68
			MGK20	318.3007	−1.35	7.59
			MGK31	318.2993	3.06	8.63
			MGK42	318.2998	1.48	7.63
62	Sphinganine	C₁₈H₃₉NO₂	MGK13	302.3053	0.19	8.49	−4.21	−3.44	−3.95
			MGK14	302.3050	1.18	8.46
			MGK20	302.3059	−1.81	8.37
			MGK31	302.3046	2.51	8.60
			MGK42	302.3045	2.84	8.40
63	Citreospirosteroid	C₂₈H₄₄O₄	MGK31	445.3283	6.61	12.12	−4.70	-2.43	−3.02
			MGK42	445.3310	0.53	11.96
64	Chrysogeside B	C₄₁H₇₅NO₉	MGK31	726.5522	−1.02	12.53	−6.91	−6.63	−6.98
			MGK42	726.5524	−1.30	12.22
65	Ergosta-4,6,8 (14),22-tetraen-3-one	C₂₈H₄₀O	MGK13	393.3153	−0.27	12.23	−5.13	−3.30	−4.80
	Ergosta-4,6,8 (14),22-tetraen-3-one		MGK31	393.3164	−3.08	12.49

^‡

Abbreviations represent fungal isolates as follows: MGK13 = F. oxysporum MGK13; MGK14 = M. circinelloides MGK14; MGK20 = C. eragrosticola MGK20; MGK31 = P. antarticum MGK31; MGK33 = C. rogersoniana MGK33 and MGK42 = P. expansum MGK42.

^∗

Abbreviations represent protein receptors as follows: 1UZN = M. tuberculosis β-ketoacyl-acyl carrier protein reductase A (MabA); 4Q8I = β-lactamase (Blac) and 6P9K = β-ketoacyl-acyl carrier protein synthase (KasA). In the table, n.d. means not docked.