Conoidecyclics A-C from marine macroalga Turbinaria conoides: Newly described natural macrolides with prospective bioactive properties Author Chakraborty, Kajal * & Marine Bioprospecting Section of Marine Biotechnology Division, Central Marine Fisheries Research Institute, Ernakulam North, P. B. No. 1603, Cochin, Kerala State, & * Author Dhara, Shubhajit text Phytochemistry 2021 112909 2021-11-30 191 1 14 http://dx.doi.org/10.1016/j.phytochem.2021.112909 journal article 264237 10.1016/j.phytochem.2021.112909 8fb5ad8b-262f-4221-b858-8817e02af56a 1873-3700 8258118

Table 4 In silico molecular docking parameters between the ligands (conoidecyclics A-C) and the amino acyl residues at the active sites of COX-2, 5-LOX, PTP-1B and ACE.

Molecular docking parameters against COX-2
a Molecular docking simulations were carried out using Autodock 4 software tool. b Values were evaluated from the calculations based on the energy minimization.
a Ligands	b Binding energy (kcal mol 1)	b Docking score (kcal mol 1)	b Inhibition constant, Ki (pM)	b Intermolecular energy (kcal mol 1)	b Torsional free energy (kcal mol 1)	Hydrogen bonded residues	H-bond length (Å)
Conoidecyclic	14.51	15.45	23.20	15.46	1.49	GLU 81.A, SER 34.A,	2.55, 2.95,
A						GLN 447.A	3.10
Conoidecyclic	12.93	12.95	30.55	12.93	0.95	ASN 368.A, THR 198.A	3.14, 2.63
B
Conoidecyclic	10.24	10.82	31.94	11.04	0.90	TYR 108.A	3.07
C
Molecular docking parameters against 5-LOX
Conoidecyclic	13.34	14.56	33.23	14.12	1.19	ARG 666.B, GLU 614.B	2.81, 2.51
A
Conoidecyclic	10.75	11.25	53.25	11.32	0.91	ILE 406.B	2.65
B
Conoidecyclic	9.70	10.10	77.21	10.03	0.60	GLN 363.B	2.83
C
Molecular docking parameters against PTP-1B
Conoidecyclic	13.87	14.55	42.15	14.82	1.29	PHE 95.A, GLU 97.A,	2.35, 3.21,
A						GLN 85.A, ARG 43.A	1.87, 1.84,
							1.98
Conoidecyclic	11.61	12.85	55.18	12.81	0.97	GLU 101.A	3.13
B
Conoidecyclic	11.04	12.12	57.62	11.98	0.88	ALA 262.A, TYR 20.A,	2.57, 2.61,
C						GLY 259.A	2.63
Molecular docking parameters against ACE
Conoidecyclic	11.27	12.42	55.31	12.46	1.49	GLU 376.A, ASP 415.A,	2.84, 2.93,
A						HIS 353.A	2.85
Conoidecyclic	9.24	10.29	59.78	10.33	1.31	GLN 281.A, PHE 527.A	2.97, 2.59
B
Conoidecyclic	8.44	9.95	68.22	9.91	1.11	–	–
C