Table 1.
Docking result of selected NO donor furoxan.
| Sr. No | Structure & Name | Binding Affinity (kcal/mol) | Docking Score | Interactions |
|||
|---|---|---|---|---|---|---|---|
| H bond | Aromatic | Charge | Hydrophobic | ||||
| 1 |
 3-({4-[bis(4-fluorophenyl)methyl] piperazin-1- yl}methyl)-4-(4-chloro phenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.1 | −58.33 | HIS41 | GLU166 | LEU141 ASN142 MET165 GLU166 | |
| 2 |
 3-({4-[bis(4-fluorophenyl)methyl] piperazin-1- yl}methyl)-4-phenyl-1,2,5-oxadiazol-2-ium-2-olate |
−6.7 | −66.94 | SER144 | HIS41 | HIS41 | ASN142 MET165 |
| 3 |
 3-({4-[bis(4-fluorophenyl)methyl] piperazin-1-yl}methyl)-4- (4-methoxyphenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−8.1 | −67.36 | HIS41 | GLU166 | ASN142 MET165 GLU166 | |
| 4 |
 3-({4-[bis(4-fluorophenyl)methyl] piperazin-1-yl}methyl)-4- (2-nitro phenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−8.4 | −46.14 | GLN189 | MET49 GLN189 | ||
| 5 |
 3-({4-[bis(4-fluorophenyl)methyl] piperazin-1-yl}methyl)-4- (2-methyl phenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.6 | −67.09 | ASN142 | HIS41 | GLU166 | ASN142 MET165 GLU166 |
| 6 |
 3-({4-[bis(4-fluorophenyl)methyl] piperazin-1-yl}methyl)-4- (4-nitro phenyl)-1,2,5-oxadiazol-2-ium-2-olate amine |
−7.9 | −63.99 | HIS41 | MET49 ASN142 GLU166 | ||
| 7 |
 3-({4-[bis(4-fluorophenyl)methyl] piperazin-1-yl}methyl)-4- (4-fluoro phenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.2 | −70.55 | SER144 | HIS41 HIS163 | MET165 GLU166 LEU167 PRO168 | |
| 8 |
 3-{[4-(diphenylmethyl)piperazin-1-yl] methyl}-4-phenyl-1,2,5-oxa diazol-2-ium-2-olate |
−7.5 | −76.22 | HIS41 | GLU166 | MET165 GLU166 | |
| 9 |
 3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}- 4-(4-chlorophenyl)-1,2,5 -oxadiazol-2-ium-2-olate |
−8.5 | −66.26 | CYS145 | HIS41 HIS163 | GLU166 | LEU141 ASN142 GLU166 |
| 10 |
 3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}- 4-(4-methoxyphenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.1 | −70.45 | GLU166 | HIS41 | HIS41 | HIS41 ASN142 HIS164 MET165 GLU166 |
| 11 |
 3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}- 4-(2-nitrophenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.7 | −64.58 | GLU166 CYS145 | GLU166 | LEU141 ASN142 GLU166 | |
| 12 |
 3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}- 4-(4-nitrophenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.9 | −69.80 | CYS145 | HIS163 | GLU166 | LEU141 ASN142 GLU166 |
| 13 |
 3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}- 4-(2-methoxyphenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−8.4 | −47.40 | HIS41 | HIS41 | THR25 LEU27 HIS41 VAL42 CYS44 | |
| 14 |
 3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}- 4-(4-fluorophenyl)-1,2,5-oxadiazol-2-ium-2-olate |
−8.4 | −57.37 | CYS145 | HIS41 HIS163 | GLU166 | ASN142 MET165 GLU166 |
| 15 |
 3-({3-oxo-2,3-dihydro-1H-spiro [isoquinoline-4,4′-piperidine]-1′-yl} methyl)-4-phenyl-1,2,5-oxadiazol-2-ium-2-olate |
−8.0 | −40.26 | GLU166 | HIS41 | GLU166 PRO168 | |
| 16 |
 4-(2-nitrophenyl)-3-({3-oxo-2,3-di hydro-1H- spiro[isoquinoline-4,4′-piperidine]-1′-yl} methyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.5 | −57.77 | SER144 | HIS41 | MET165 GLU166 | |
| 17 |
 4-(2-methoxyphenyl)-3-({3-oxo-2,3-dihydro-1H- spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−7.6 | −75.44 | GLY143 CYS145 GLN189 | HIS41 | MET49 ASN142 CYC145 HIS165 ARG188 GLN189 | |
| 18 |
 4-(2-methoxyphenyl)-3-({3-oxo-2,3-dihydro-1H- spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−8.3 | −62.94 | HIS41 | MET49 MET165 GLU166 ARG188 GLN189 | ||
| 19 |
 4-(4-nitrophenyl)-3-({3-oxo-2,3-dihydro-1H-spiro [isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1,2, 5-oxadiazol-2-ium-2-olate |
−8.8 | −43.83 | GLN192 | HIS41 | MET49 | |
| 20 |
 4-(4-methoxyphenyl)-3-({3-oxo-2,3-dihydro- 1H-spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−8.4 | −88.64 | GLY143, SER144 | HIS41 | HIS41, ASN142, MET165, GLU166, PRO168. ASP187, ARG188 | |
| 21 |
 4-(4-bromophenyl)-3-({3-oxo-2,3-dihydro-1H- spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−8.5 | −66.78 | GLN189 | HIS41 | CYS44 MET149 MET165 GLU166 ARG188 GLN189 | |
| 22 |
 4-(3-nitrophenyl)-3-({3-oxo-2,3-di hydro-1H- spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−9.6 | −90.93 | CYS145 SER144 | HIS41 HIS163 | HIS41, CYS44, MET49, ASN142, GLY143, CYS145 MET165 GLU166 | |
| 23 |
 4-(4-flurophenyl)-3-({3-oxo-2,3-dihydro- 1H-spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−8.3 | −89.44 | GLN189, GLY143. | HIS41 HIS163 | MET49, ASN142, MET165, ARG188 GLN189 | |
| 24 |
 4-(2-chlorophenyl)-3-({3-oxo-2,3-dihydro- 1H-spiro[isoquinoline-4,4′-piperidine]-1′-yl} methyl)-1,2,5-oxadiazol-2-ium-2-olate |
−8.1 | −84.66 | SER144 | HIS163 | CYS44, MET49, ASN142, CYS145, MET165. | |
| 25 |
 4-(3-methoxyphenyl)-3-({3-oxo-2,3-dihydro-1H- spiro[isoquinoline-4,4′-piperidine]-1′-yl} methyl)-1,2,5-oxadiazol-2-ium-2-olate |
−7.5 | −80.77 | GLY143 | HIS41 HIS163 | LEU141 ASN142 MET165 GLU166 ASP187 ARG188 | |
| 26 |
 4-(3-bromophenyl)-3-({3-oxo-2,3-dihydro- 1H-spiro[isoquinoline-4,4′-piperidine]-1′-yl} methyl)-1,2,5-oxadiazol-2-ium-2-olate |
−9.8 | −90.91 | CYS145 SER144. | HIS41 HIS163. | HIS41, CYS44, MET49, ASN142, GLY143, CYS145 MET165 GLU166 | |
| 27 |
 4-(2,4-dichlorophenyl)-3-({3-oxo-2,3-dihydro-1H- spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−8.0 | −61.69 | HIS41 | MST19 MET165 GLU166 ARG188 GLN189 | ||
| 28 |
 4-(2,3-dimethoxyphenyl)-3-({3-oxo-2,3-dihydro- 1H-spiro[isoquinoline-4,4′-piperidine]-1′-yl}methyl)-1, 2,5-oxadiazol-2-ium-2-olate |
−8.0 | −78.90 | GLY143 | HIS41 | HIS41 CYS44 MET49 ASN142 MET165 GLU166 | |