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. 2020 Dec 3;13(1):163–180. doi: 10.18632/aging.202301

Table 1. SRPK1 binding properties of the screened natural compounds and known inhibitors.

S.No. Compounds Residues involved in polar interactions Residues involved in non-polar interactions Glide e-model Glide energy XP GScore
1. Compound C01 (ZINC00518605) Leu168, His170, Tyr227 Leu86, Val94, Leu96, Val145, Phe165, Val167, Leu168, Leu220, Tyr227, Ile228 and Leu231 -72.51 -54.61 -11.31
2. Compound C02 (ZINC02154892) Leu168, His170, Lys174, Tyr227 Leu86, Val94, Ala107, Val145, Phe165, Val167, Leu220, Leu231, Ala496 -92.63 -60.29 -12.40
3. Compound C03 ZINC23127139 Leu168, Asp497, His170 Val94, Lue96, Ala107, Lys109, Val145, Phe165, Val167, Leu220 Leu231, Val223, Tyr227, Ile228, Ala496 -80.70 -47.34 -12.01
4. Compound C04 ZINC28182826 Leu168, Asn218, Asp497 Leu86, Val94, Leu96, Ala107, Lys109, Val145, Val167, Phe165, Lys215, Leu220 Val223, Ile228, Leu231, Tyr227, Ala496 -75.41 -46.37 -11.34
5. Compound C05 ZINC62001834 Leu168, Asp497, Tyr227 Leu86, Val94, Leu96, Ala107, Leu128, Val145, Phe165, Val167, Leu220, Val223, Ile228, Leu231, Ala496, Leu498 -74.92 -47.52 -12.46
6. Compound C06 (ZINC70666371) Leu168, Tyr227, Asp497 Leu86, Val94, Leu96, Leu128, Val145, Phe165, Val167, Leu220, Val223, Leu231, Ala496, Leu498 -72.51 -45.24 -11.13
7. SRPIN340 [17] Leu168 Leu86, Ala107, Val145, Leu168, Phe165, Val167, Val223, Tyr227, Leu231 - 75.89 - 47.86 - 9.61
8. SPHINX31 [14] Leu168, Lys109 Leu86, Trp88, Gly89, Ser92, Val94, Ala107, Phe165, Glu166, Val167, Gly169, His170, Leu220, Ala496 and Asp497 - - -
9. Compound I [14] Leu168 Leu86, Tyr88, Gly89, Ser92, Val94, Ala107, Phe165, Glu166, Val167, Gly169, His170, Leu220, Ala496 and Asp497 - - -
10. Alectinib [24] Leu168 Arg84, Leu86, Val94, Ala107, Phe165, Val167, His170, Leu220, Val223, Tyr227, Leu231 - - -