[Retracted] Identification of Potential Poly (ADP-Ribose) Polymerase-1 Inhibitors Derived from Rauwolfia serpentina: Possible Implication in Cancer Therapy

Table 1

The binding energy, inhibition constant, and molecular interactions of the selected compounds derived from R. serpentina docked against PARP-1.

Sl. no.	Name	Binding energy (kcal/mol)	Ki	Interactive residue	No. of H-bonds and the interactive residues
1	Serpentinine	−14.36	29.59 pM	Gln763, Asp766, Asn767, Trp861, His862, Gly863, Ser864, Asn868, Ile872, Leu877, Arg878, Ala880, Gly888, Tyr889, Met890, Gly894, Ile895, Tyr896, Phe897, Ala898, Glu988, Lys903, Ser904, Tyr907	5; His862, Gly863, Ser864, Asn868, Gly894
2	Rescinnamine	−10.78	12.49 nM	Gln759, Ala760, Val762, Gln763, Asp766, His862, Gly863, Ser864, Ile872, Leu877, Arg878, Ile879, Ala880, Gly888, Tyr889, Gly894, Ile895, Tyr896, Phe897, Ala898, Tyr907, Lys908, Glu988	3; His862, Gly863, Arg878
3	Rescinnamidine	−10.71	14.03 nM	Gln759, Gln763, Trp861, His862, Gly863, Arg878, Ile879, Ala880, Gly888, Tyr889, Lys893, Gly894, Tyr896, Phe897, Ala898, Met890, Ser904, Tyr907, Lys908, Glu988	2; Ala880
4	Phytosterols	−10.67	15.17 nM	Gln763, Trp861, His862, Gly863, Ser864, Asn868, Ile872, Gly876, Leu877, Arg878, Ile895, Tyr896, Phe897, Ala898, Lys903, Ser904, Tyr907, Glu988	2; Gly876, Arg878
5	Ajmalimine	−10.6	17.11 nM	Asp766, Val762, Gln763, Trp861, His862, Gly863, Leu877, Arg878, Ile879, Ala880, Tyr889, Lys893, Gly894, Ile895, Tyr896, Phe897, Ala898, Lys903, Ser904, Tyr907, Glu988	2; Gly863, Gly894
6	Deserpidine	−10.17	34.86 nM	Gln759, Ala760, Val762, Gln763, Asp766, His862, Ile872, Leu877, Arg878, Ile879, Ala880, Gly888, Tyr889, Gly894, Ile895, Tyr896	2; Gly888, Tyr896
7	Ajmalicine	−9.75	71.69 nM	Gln763, His862, Gly863, Ser864, Ile872, Leu877, Arg878, Ile879, Tyr896, Phe897, Ala880, Gly894, Ile895, Ala898, Lys903, Ser904, Tyr907	2; His862, Gly863
8	Reserpine	−9.73	73.86 nM	Gln759, Val762, Gln763, Asp770, Ile872, Leu877, Arg878, Ile879, His862, Gly863, Ala880, Gly888, Tyr889, Met890, Gly894, Ile895, Tyr896, Tyr907	2; Gln763, Tyr896
9	Renoxidine	−9.66	83.00 nM	Gln759, Ala760, Val762, Gln763, Asp766, Trp861, His862, Gly863, Pro885, Thr887, Gly888, Tyr889, Met890, Tyr896, Phe897, Ala898, Ser904, Tyr907, Lys908, Glu988	3; Gly888, Met890, Tyr907
10	Yohimbine	−9.45	117.83 nM	Gln763, Asp766, Asn767, Asp770, His862, Gly863, Ser864, Asn868, Ile872, Leu877, Arg878, Ile895, Tyr896, Phe897, Ala898, Ser904, Tyr907.	4; Asp770, His862, Gly863, Ser864
11	Isorauhimbine	−9.39	130.34 nM	Asn767, Ile872, Gln763, Asp766, Asp770, His862, Gly863, Ser864, Arg865, Asn868, Leu877, Arg878, Ile879, Ala880, Gly894, Ile895, Tyr907, His909	3; Asn767, Arg878, Ala880
12	Rauwolscine	−9.1	212.64 nM	Trp861, His862, Gly863, Tyr889, Phe891, Tyr896, Ser804, Gly888, Met890, Phe897, Ala898, Lys903, Tyr907, Glu988	2; Gly888, Met890
13	1,2-Dihydrovomilenine	−9.08	219.89 nM	Gln763, Trp861, His862, Gly863, Ser864, Asn868, Tyr896, Phe897, Ala898, Lys903, Ser904, Tyr907, Glu988	1; Gln763