Terminalia catappa Extract Palliates Redox Imbalance and Inflammation in Diabetic Rats by Upregulating Nrf-2 Gene

Table 4

Molecular docking of hypoglycaemic agents and major TCA phytoconstituents in the binding sites of Nrf-2, IL-6, and TNF-α proteins.

Compound	BA	H-Bond	Π-Bond	VdW Interactions	Others
Nrf2
9-Oxabicyclo[3.3.1]nonane-2,6-diol	−4.5	Arg501	Lys500, Arg501, Ala495	Pro453, Gln496, Asn497, Arg499	Cys498^a
1,2,3-Benzenetriol	−4.3	His437	Val454	Glu435, Leu438, Thr439, Glu442, Pro453, Glu455	Arg433^a
Glibenclamide	−7.2	Asn505, Arg501^b	Lys500, Leu503, Pro453, Val454	Glu435, Leu438, Glu442, Ala445, Lys446, Ile450, Phe452, Glu455, Val507	—
Metformin	−4.2	Glu435, His437	—	Arg433, Leu438, Thr439, Pro453, Val454, Glu455, Arg501, Leu503, Asn505	Glu442^c
IL-6
9-Oxabicyclo[3.3.1]nonane-2,6-diol	−4.7	Glu99, Asn144	Val96, Pro141	Lue92, Glu95, Pro139, Leu148	—
1,2,3-Benzenetriol	−5.3	Leu39, Ser108	Leu39, Leu101, Ala112	Glu42, Thr43, Arg104, Thr163, Leu167	—
Glibenclamide	−7.6	Thr43, Arg104, Gln156	Leu39, Tyr100, Leu101, Ala112	Glu42, Lys46, Asn103, Ser107, Gln152, Gln159, Asp160, Thr163, Leu167	—
Metformin	−4.6	Leu39, Glu42^b, Thr43^b, Arg104	—	Arg40, Leu101, Ser107, Ser108, Ala112, Thr163, Leu167	Glu42^d
TNF-α
9-Oxabicyclo[3.3.1]nonane-2,6-diol	−5.0	Ala145, Glu146, Ser147^b	Val17, Ala18, Pro20, Val150	Asp143, Phe144, Gly148, Gln149	—
1,2,3-Benzenetriol	−5.6	Ala18, Gly148	Ala18, Pro20, Val150	Val17, Phe144, Ala145, Ser147, Gln149, Tyr151	Val150^a, Glu146^a
Glibenclamide	−6.4	Glu146, Gly148, Gln149, Val150	Val17, Pro20	Ala18, Leu29, Arg32, Ala33, Asn34, Phe144, Ala145, Ser147	—
Metformin	−4.3	Ala18, Asn34, Ser147^b, Gly148	—	Val17, Pro20, Leu29, Phe144, Gln149, Val150	—

kcal/mol, ^aunfavourable bonds, ^bcarbon-hydrogen bonds, ^csalt-bridge interaction, ^dattractive bond, BA: binding affinity, H: conventional hydrogen, VdW: Van der Waals.