Computational Simulations of Identified marine-derived Natural Bioactive Compounds As Potential Inhibitors of Oral Cancer

Figures & data

Table 1. List of selected compounds from marine algae.

Serial no.	Compound name
1	6,6′-Bieckol
2	Bromophycolide A
3	caulerpenyne
4	Caulerpin
5	Clerosterol
6	Dieckol
7	Dioxinodehydroeckol
8	Elatol
9	Fucodiphloroethol G
10	Fucoidan
11	Fucoxanthinol
12	Laminaran
13	Laminaran
14	Laurenditerpenol
15	Lophocladine B
16	Mertensene
17	Porphyran
18	Sargachromanol E
19	Siphonaxanthin
20	Thyrsiferol

Figure 1. Molecular interaction of Akt1.

Molecular interaction of Akt1 with: (A) Dieckol (B) 6,6′-bieckol, (C) siphonaxanthin and (D) sargachromanol E.

Figure 2. Molecular interaction of Akt2.

Molecular interaction of Akt2 with (A) dieckol, (B) 6,6′-bieckol, (C) dioxinodehydroeckol and (D) caulerpenyne.

Figure 3. 3D interaction picture of Akt1.

3D interaction picture of Akt1 with (A) dieckol, (B) 6,6′-bieckol, (C) siphonaxanthin and (D) sargachromanol E.

Figure 4. 3D interaction picture of Akt2.

3D interaction picture of Akt2 with (A) dieckol, (B) 6,6′-bieckol, (C) dioxinodehydroeckol and (D) caulerpenyne.

Table 2. Results of selected compounds from docking studies.

Serial no.	Compound name	Docking score kcal/mol	Hydrogen bond interaction	Other interaction
Akt1
1	Dieckol	‐10.8	GLY-162	ASN-279 ASP-292
2	6,6′-Bieckol	‐10.7	PHE-161	VAL-164 LYS-179 GLU-234 ASP-292
3	Siphonaxanthin	‐10.1
4	Sargachromanol E	‐9.5	ALA-230 GLY-294	LYS-179
Akt2
1	Dieckol	‐11.4	ASP-293 GLU-230 ALA-232	LYS-181 LYS-277 ASN-280 GLU-193
2	6,6′-Bieckol	‐10.3	ASP-293 PHE-163	LYS-181
3	Dioxinodehydroeckol	‐9.5	–	LYS-181 GLU-200
4	Caulerpenyne	‐9.2	ALA-232	–

Table 3. Predicted absorption, distribution, metabolism and excretion properties of selected compounds.

Compound name	Mass ^†	Hydrogen bond donor ^‡	Hydrogen bond acceptors ^§	logP ^¶	Molar refractivity ^#
Dieckol	742	11	8	7.934302	181.018982
6,6′-Bieckol	742	12	18	7.201403	178.067810
Siphonaxanthin	604	7	3	5.183600	150.599487
Sargachromanol E	428	3	4	5.925322	127.624352
Dioxinodehydroeckol	379	5	9	4.323801	91.481979
Caulerpenyne	374	0	6	3.747899	101.889969

† Molecular mass less than 500 Da.

‡ Less than 5 hydrogen bond donors.

§ Less than 10 hydrogen bond acceptors.

¶ logP less than 5.

# Molar refractivity should be between 40 and 130.