Table 3.

Binding energy outcomes and receptor interactions between HSA, FB, and TR and ligands (ZW-modified PES with 2 and 3 moles of CB, SB, and BP zwitterions)

Ligand	Protein	Binding energy (kcal/mol)	Receptor contacts Hydrophilic Hydrophobic
CB-CB-PES	HSA	-8.4	Lys190a, His146a, Lys519b, Arg186b, Arg197c, Asp108c, Glu425c, Arg145c, Arg117d, Arg114e, Glu425e	Val116, Ile142, Leu115, Tyr138, Tyr161, Met123, Ile523, Leu463, Ser193, Gln459, Ala194
CB-CB-PES	FB	-6.5	Val74a, Arg A:50a, Lys58a, Arg D:50b, Asp61b, Lys29b, Asp69c, Ser D:47c	Val 74, Cys B:76, Ser A:47, Cys E:76, Cys D:28, Ala27, Ala59, Cys A:28, Leu66, Leu72, Pro70, Gly73, Ser31
CB-CB-PES	TR	-6.3	Tyr45a, Arg327a, Asp163a, Asp69b, Glu147c, Lys144c, Arg50d, Glu147e	Gly164, Cys161, Ala162, Cys179, Ser44, Leu72, Gly123, Leu46, Leu122, Trp128
SB-SB-PES	HSA	-8.4	Ser193a, Arg114a, His146a, Leu115a, Lys190b, Glu425b, Arg197c, Asp108c, Arg145c, Arg117c, Glu141c, Arg428c, Lys432e, Arg186f	Asn429, Val424, Ile523, Tyr138, Met123, Leu463, Gln45, Ala194, Ile142, Leu112, Asn111, Pro110, Asn109, Pro147, Tyr148
SB-SB-PES	FB	-6.5	Lys29a, Ala27a, Ser31a, Asp69c, Arg50c, Asp71d, Lys58d, Cys28f, Asp61g	Ser47, Gly73, Leu66, Cys49, Trp33, Pro60, Ala59, Pro70, Ala68, His67
SB-SB-PES	TR	-6.8	Arg50a, Glu328c, Arg327c, Arg324c, Asp69e, Glu147g, Asp163g	Ala70, Ile49, Asn75, Leu72, Leu122, Tyr45, Leu46, Gly123, Trp128, Ile123, Pro145, Phe167, Ala162, Leu146, Cys161
PB-PB-PES	HSA	-7.9	Asn109a, Arg145a, Ser193a, Lys190a, Arg186a, Arg186b, Lys190b, His146b, Arg117c, Asp108c, Glu425c, Glu520c, Arg428d, Lys519d, Arg186d, Arg114e, Arg197f	Ile523, Val424, Pro421, Leu112, Pro110, Leu115, Tyr138, Ile142, Ala194, Gln459, Val462
PB-PB-PES	FB	-6.3	Ala59a, Lys58a, Val74a, Arg A:50a, Asp61b, Asp61c, Asp69c, Lys58d, Arg A:50e, Arg D:50e, Lys29e	Cys28, Trp33, Ser47, Ser31, Leu66, Leu72, Gly73, Pro70, Cys28, Ser47, Cys49, Ala27
PB-PB-PES	TR	-6.1	Tyr68a, Arg327a, Arg50a, Arg50b, Arg327b, Lys144c, Arg324c, Glu147c, Arg50d	Leu146, Trp128, Gly123, Ile323, Leu72, Cys161, Ala73, Leu122, Tyr45, Ley46, Pro74, Asn75
CB-CB-CB-PES	HSA	-8.3	Arg145a, Lys190a, Asn109a, Arg114b, Arg186b, Glu141c, Glu520c, Glu425c, Asn108c, Arg186d, Arg428d, Arg117e, Arg197f, His146h	Pro425, Leu122, Ile523, Tyr138, Asn111, Pro110, Leu463, Val462, Gln459, Ser193, Ala194, Ile142, Leu115
CB-CB-CB-PES	FB	-6.5	Ser31a, Ala59a, Trp33a, Arg A:50a, Arg D:50c, Asp A:30c, Asp D:30d, Asp61d, Lys29d, Lys58d, Asp61e, Ala27e, Lys29e, Lys58e, Cys76f, Cys49f, Cys D:28h, Cys A:28h	Pro70, Leu66, Ala68, Phe35, Cys76, Trp33, Cys49, Ser47, Gly73
CB-CB-CB-PES	TR	-6.3	Ser44a, Ala162a, Trp128a, Glu147b, Arg327b, Asp166c, Asp163c, Arg50c, Asp69e	Ile323, Leu326, Asn129, Gly123, Leu122, Leu146, Pro145, Phe167, Tyr45, Leu46, Leu72, Cys161, Cys179, Gly164, Pro74, Ala73, Leu72
SB-SB-SB-PES	HSA	-8.7	Gln459a, His146a, Arg186a, Lya190a, Leu115a, Arg114a, Arg186b, Lys190b, Glu141c, Arg145c, Arg197c, Asp108c, Arg117d, Arg186d, Glu520e, Arg428e, Lys432e, Lys519e, Arg114e, Glu425e	Pro421, Asn109, Pro110, Leu463, Val462, Ala194, Ser193, Ile523, Val424, Asn429, Ile142, Met123, Tyr138, Tyr161 Val116
SB-SB-SB-PES	FB	-6.3	Ser47a, Ser31a, Lys58b, Asp69c, Asp61c, Lys29c, Arg A:50d, Asp71e, Arg D:50e	Cys28, Gly73, Val74, Ser47, Ala27, Leu72, Pro70, Ala68, Cys76, Pro60, Phe35, Trp33, Leu66, Pro34
SB-SB-SB-PES	TR	-6.6	Gly164a, Tyr45a, Gly123a, Trp128a, Lys144a, Arg327a, Arg50a, Asp69c, Asp163c, Arg327d, Arg50d, Lys144e, Arg50e, Gly147e	Ala162, Ser44, Cys161, Phe167, Leu122, Leu46, Cys179, Leu146, Leu326, Leu72, Asn75, Ala73
PB-PB-PB-PES	HSA	-8.1	Arg117a, Arg186a, Arg114a, His146a, Ser193a, Glu520b, Arg186b, Arg117b, Asp183c, Arg197c, Lys190c, Arg145c, Glu425c, Arg117d, Lys519e, Asp108e	Pro147, Leu463, Ser517, Tyr148, Gln459, Val462, Pro421, Ala194, Pro110, Asn109, Leu115, Ile142, Val116, Ile142, Leu182, Leu112, Tyr138, Phe185, Met123, Tyr161
PB-PB-PB-PES	FB	-6.8	Ser31a, Lys29a, Val74a, Arg D:50a, Ser47a, Asp E:61b, Lys E:58c, Asp69c, Asp B:61c, Lys B:58d, Arg A:50d, Arg D:50e, Arg A:50e, Lys B:58e	Pro70, His67, Leu66, Leu72, Gly73, Ala27, Trp33, Lys29, Lys58, Cys A:28, Cys D:28, Ala27, Ala59, Cys D:49, Cys A:49, Ala68, Phe35, Cys A:49, Cys D:49, Cys 76, Trp33, Ser47
PB-PB-PB-PES	TR	-6.2	Lys291a, Lys276a, Ser286a, Asp277a, His300a, Gln92a, Asp277b, His300b, Asp297c, Lys239d, His207e, Asp90e, Lys88e, Glu212g	Ser287, Phe211, Ser208, Phe285, Tyr238, Gln283, Gly88, Ser87

a: Conventional Hydrogen Bond

b: Salt Bridge c: Weak Van der Waals.

d: Unfavourable Positive-Positive e: Attractive Charge.

f: Pi-Alkyl g: Pi-Anion, Pi-Cation h: Pi-Sulfur.