In Vivo, Proteomic, and In Silico Investigation of Sapodilla for Therapeutic Potential in Gastrointestinal Disorders

Table 4

Binding energy (kcal/mol) and post dock analysis of the best conformational pose of methyl chlorogenate with adrenergic α₁ receptor, muscarinic M₁, muscarinic M₃, dopaminergic D₂, calmodulin, mu-opioid, voltage gated L-type calcium channel, H⁺/K⁺ ATPase pump, histaminergic H₂, and phosphodiesterase enzyme.

Target proteins

Methyl chlorogenate

Standard drugs

E-value (kcal/mol)

H-bonds

Amino acids forming H-bonds

π-π bonds

Amino acids forming π-π bonds

Amino acids forming other hydrophobic interactions

Standard drugs

E-value (kcal/mol)

H-bonds

Amino acids forming H-bonds

π-π bonds

Amino acids forming π-π bonds

Amino acids forming other hydrophobic interactions

Adrenergic α1

−7.5

2

SER 158 GLN 177

0

—

LEU 162ALA 103CYS 99PRO 161

Phenylephrine

−6.6

5

THR 111 SER 192 CYS 110 ASP 106 TYR 316

1

PHE 298

VAL 107(2) CYS 110 PHE 312

Muscarinic M1

−7.5

6

TYR 82(2) TYR 106(2) TYR 381 ILE 180

2

TYR 404(2)

THR 189

Pirenzepine

−8.8

2

THR 189 TYR 381

1

TRP 400

LEU 183

Muscarinic M3

−6.1

2

GLU 6 ASN 9

0

—

GLY 15 GLU 4 GLU 8 THR 7 ASN 9

Atropine

−5.6

2

GLU 6 THR 7

1

PHE 10

ALA 5 GLU 8(11) PRO 13(2) ASN 9(2) THR 7(3)

Dopaminergic D2

−7.8

9

ASP 114 TYR 416 SER 409(2) THR 412 TYR 408 SER 193(2) HIS 393

1

TYR 408

ILE 184

Domperidone

−9.3

3

SER 193 TYR 408 TRP 413

5

PHE 389 PHE 189 HIS 393(2) TRP 100

VAL 115 VAL 190 ILE 184 PHE 189 TYR 408 TYR 416 VAL 91 LEU 94

Calmodulin

−6.2

0

—

0

—

ILE 100 VAL 136 LEU 105

Calmidazolium

−8.2

0

—

0

—

LEU 105(3) VAL 136 ILE 100 ILE 125 PHE 92 VAL 108 MET 124(2) LEU 39(2) LEU 116 LEU 112(2) MET 109 LEU 18 VAL 35 PHE 19 ALA 15

Calcium channel

−7.3

2

VAL 223 ARG 276

1

PHE 308

SER 226 VAL 224 GLU 305 SER 334 VAL 223 ARG 276

Verapamil

−6.7

1

SER 334

2

PHE 308 PHE 63

PHE 63 ARG 312 VAL 223(3) PHE 308 ALA 62

H^+/K^+ ATPase

−7.9

6

ASP 749 SER 226 SER 225 SER 748 ALA 746 SER 169

0

—

GLY 727 ASP 385 THR 387 VAL 728 LEU 173 ALA 750 SER 169

Omeprazole

−8.1

0

—

2

TYR 799(2)

CYR 213(2) ALA 335(2) VAL 331(3) ALA 123(2) GLN 127 ILE 126 ASP 132

Histaminergic H2

−7.4

3

GLN 79 TRP 275 TYR 94

0

—

VAL 176 GLU 270 LYS 175 GLN 177

Ranitidine

−5.7

4

SER 75(2) TYR 94 TYR 278

1

TYR 78

ALA 271 LYS 175 GLU 267 SER 75(2) GLN 79 TYR 78

Mu-opioid

−9.2

6

ILE 232(2) ARG 150 SER 189(2) CYS 148

0

—

SER 275 THR 274 HIS 213

Loperamide

−9.5

1

ARG 150

0

—

VAL 320 HIS 62 CYS 317 CYS 148

Phosphodiesterase enzyme

−8.9

4

ASP 364 ASN 301 HIS 252 GLN 453

1

PHE 456

GLU 322MG 902(2) LEU 420

Papaverine

−8.1

2

GLN 453 TYR 424

2

PHE 456(2)

ASP 402 LEU 420(2) TYR 424 HIS 296

ALA, alanine; ASN, asparagine; ASP, aspartic acid; ARG, arginine; CYS, cysteine; GLU, glutamic acid; GLY, glycine; GLN, glutamine; HIS, histidine; LYS, lysine; PHE, phenylalanine; SER, serine; THR, threonine; TRP, tryptophan; TYR, tyrosine; VAL, valine.