Unveiling geniposide from Paederia foetida as a potential antihypertensive treatment: an integrated approach involving in vivo and computational methods

Koley, Chanchal; Mondal, Arijit; Dey, Suddhsattya; Rawat, Ravi; Mondal, Anjan; Rangra, Naresh Kumar; Urolagin, Deeparani; Behera, Padmacharan; Mohanty, Dibya Lochan; Zafar, Ameeduzzafar; Eyupoglu, Volkan

doi:10.1186/s43094-024-00633-1

Future Journal of Pharmaceutical Sciences

Table 5 Binding energy of Geniposide and Estradiol with estrogen receptor

From: Unveiling geniposide from Paederia foetida as a potential antihypertensive treatment: an integrated approach involving in vivo and computational methods

Compounds	PDB ID	S(Kcalmol⁻¹)	Amino acids	Interaction	Length	Figure No
Geniposide	3OLL	-7.67	ARG346 LEU298 GLU305 HIS475	(Lig.) O…..H (ARG346) (Lig.) O…..H (LEU298) (Lig.) O…..H (GLU305) (Lig.) O…..H (HIS475)	2.95 2.66 2.52 3.18	1(a)
Estradiol	3OLL	-9.93	HIS475 ARG346	(Lig.) O…..H (HIS 475) (Lig.) O…..H (ARG 346)	3.03 3.09	1(b)
Geniposide	3OLS	-8.91	HIS475 LEU339 GLU305 ARG346 LEU298	(Lig.) O…..H (HIS 475) (Lig.) H…..O (LEU 339) (Lig.) H…..O (GLU 305) (Lig.) H…..O (GLU 305) (Lig.) O…..H (ARG 346) (Lig.) O…..H (LEU 298)	3.10 3.33 2.76 2.34 3.07 2.46	1(c)
Estradiol	3OLS	-10.91	HIS475 ARG346	(Lig.) O…..H (HIS 475) (Lig.) O…..H (ARG 346)	3.10 3.17	1(d)
Geniposide	5DX3	-7.33	HIS524 LEU346 ALA350 GLU353 LEU387 ARG394	(Lig.) O…..H (HIS 524) (Lig.) O…..H (LEU 346) (Lig.) O…..H (ALA 350) (Lig.) O…..H (GLU 353) (Lig.) O…..H (GLU 353) (Lig.) O…..H (LEU 387) (Lig.) O…..H (ARG 394)	3.13 2.37 3.07 3.17 2.17 3.14 2.93	2(a)
Estradiol	5DX3	-10.61	HIS524 ARG394	(Lig.) O…..H (HIS 524) (Lig.) O…..H (ARG 394)	3.11 2.98	2(b)
Geniposide	5DXE	-8.39	HIS524 LEU346 GLU353 LEU387 ARG394	(Lig.) O…..H (HIS 524) (Lig.) O…..H (LEU 346) (Lig.) O…..H (GLU 353) (Lig.) O…..H (LEU 387) (Lig.) H…..O (ARG 394)	3.06 2.38 2.39 2.90 2.94	2(c)
Estradiol	5DXE	-10.88	HIS524 ARG394	(Lig.) O…..H (HIS 524) (Lig.) O…..H (ARG 394)	3.07 2.98	2(d)
Geniposide	6PIT	-8.21	HIS524 LEU346 GLU353 ARG394 LEU387	(Lig.) O…..H (HIS 524) (Lig.) O…..H (LEU 346) (Lig.) O…..H (GLU 353) (Lig.) O…..H (GLU 353) (Lig.) O…..H (ARG 394) (Lig.) O…..H (LEU 387)	3.08 2.41 2.29 3.31 2.92 2.95	2(e)
Estradiol	6PIT	-10.53	ARG394	(Lig.) O…..H (ARG 394)	3.09	2(f)

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