Antimicrobial activity and molecular docking studies of the synthesized analogues with 2VF5.
| Entry | Antibacterial activitya (mm) | Antifungal activitya (mm) | Molecular docking studies with 2VF5 | ||||
|---|---|---|---|---|---|---|---|
| Docking score | Hydrogen bond interactions with amino acid residues | *π-cation interactions/#electrostatic forces of attraction | |||||
| E. coli | S. aureus | F. moniliforme | A. niger | ||||
| 1 | 04 ± 0.21 | 02 ± 0.32 | 05 ± 0.12 | 02 ± 0.41 | −6.150 | Ala 602, Glu 488, Ser 401 | *Lys 603 |
| 2 | 03 ± 0.38 | NA | 02 ± 0.35 | NA | −6.196 | Glu 488, Gly 301, Ser 401 | NF |
| 3 | 09 ± 0.65 | 07 ± 0.65 | 06 ± 0.65 | 04 ± 0.68 | −7.990 | Ala 602, Lys 603, Ser 347, Gln 348, Gln 348, Ser 303, Leu 346, Cys 300 | NF |
| 4 | 07 ± 0.45 | NA | 05 ± 0.38 | 03 ± 0.12 | −7.804 | Thr 302, Ser 401, Leu 346, Cys 300, Gln 348, Thr 352, Ser 303, Ser 347 | NF |
| 5 | 14 ± 0.32 | 10 ± 0.52 | 11 ± 0.42 | 09 ± 0.25 | −8.203 | Ala 602, Val 399, Lys 603, Gln 348, Ser 401, Ser 347 | NF |
| 6 | 16 ± 0.54 | 14 ± 0.16 | 15 ± 0.14 | 18 ± 0.54 | NF | NF | NF |
| 7 | 28 ± 0.32 | 25 ± 0.25 | 26 ± 0.28 | 24 ± 0.32 | −12.238 | Asp 354, Asp 354, Glu 488, Ala 602, Ser 401, Gln 348, Ser 303, Gly 301, Thr 352 | NF |
| 8 | 18 ± 0.18 | 16 ± 0.45 | 17 ± 0.36 | 15 ± 0.65 | −8.597 | Glu 488 | NF |
| 9 | 21 ± 0.23 | 19 ± 0.32 | 23 ± 0.23 | 24 ± 0.23 | −10.017 | Asp 354, Ala 602, Ala 602 | #Asp 354, #Asp 354 |
| 10 | 10 ± 0.56 | 09 ± 0.23 | 11 ± 0.65 | 12 ± 0.45 | NF | NF | NF |
| 11 | 16 ± 0.36 | 15 ± 0.55 | 17 ± 0.11 | 18 ± 0.78 | NF | NF | NF |
| 12 | 26 ± 0.65 | 24 ± 0.85 | 25 ± 0.45 | 27 ± 0.28 | −10.553 | Asp 354, Asp 354, Val 399, Cys 300, Ser 347, Ser 349, Ala 602, Asn 600 | NF |
| 13 | 18 ± 0.12 | 17 ± 0.35 | 19 ± 0.26 | 20 ± 0.45 | NF | NF | NF |
| 14 | 22 ± 0.26 | 20 ± 0.38 | 21 ± 0.65 | 22 ± 0.22 | −9.835 | Lys 603, Ser 303, Asp 354 | #Asp 354, #Asp 354 |
| 15 | 02 ± 0.35 | NA | 05 ± 0.32 | 01 ± 0.18 | −5.966 | Ala 602, Ala 602, Val 605, Thr 352, Ser 347, Ser 349, Gln 348, Ser 303 | NF |
| 16 | NA | 01 ± 0.08 | NA | 04 ± 0.26 | −5.816 | Ala 602, Thr 302, Ser 349, Ser 347 | NF |
| 17 | 04 ± 0.21 | 03 ± 0.21 | 05 ± 0.33 | 08 ± 0.21 | −7.199 | Ala 602, Ala 602, Leu 346, Cys 300, Gln 348, Ser 347, Lys 603, Lys 603 | NF |
| 18 | 05 ± 0.65 | NA | 07 ± 0.29 | NA | −7.170 | Ala 602, Ala 602, Cys 300, Ser 347, Ser 349, Gln 348, Ser 401, Ser 401, Ser 303 | NF |
| 19 | 14 ± 0.35 | 11 ± 0.65 | 13 ± 0.26 | 14 ± 0.29 | −8.083 | Gln 348, Val 399, Thr 302, Ala 602, Ser 401 | NF |
| 20 | 18 ± 0.16 | 16 ± 0.19 | 15 ± 0.32 | 16 ± 0.11 | −8.317 | Ala 602, Lys 603, Ser 303 | NF |
| 21 | 28 ± 0.22 | 26 ± 0.35 | 25 ± 0.24 | 24 ± 0.26 | −9.339 | Thr 352, Ser 303, Asn 600, Ala 602, Asn 305, Gly 301 | NF |
| 22 | 19 ± 0.32 | 20 ± 0.17 | 18 ± 0.35 | 17 ± 0.56 | −8.432 | Thr 352, Lys 603, Thr 302, Val 399, Ala 602 | NF |
| 23 | 22 ± 0.56 | 24 ± 0.29 | 21 ± 0.65 | 23 ± 0.36 | −8.969 | Thr 302, Gln 348, Ser 303, Ser 347, Thr 352 | #Glu 488 |
| 24 | 13 ± 0.25 | 10 ± 0.56 | 15 ± 0.36 | 14 ± 0.33 | NF | NF | NF |
| 25 | 16 ± 0.32 | 17 ± 0.44 | 18 ± 0.14 | 15 ± 0.38 | NF | NF | NF |
| 26 | 26 ± 0.35 | 22 ± 0.23 | 24 ± 0.36 | 25 ± 0.36 | −9.282 | Asn 305, Thr 352, Gln 348 | NF |
| 27 | 19 ± 0.26 | 16 ± 0.66 | 19 ± 0.56 | 20 ± 0.11 | NF | NF | NF |
| 28 | 24 ± 0.12 | 23 ± 0.33 | 24 ± 0.45 | 22 ± 0.65 | NF | NF | NF |
| SM | 15 ± 0.36 | 13 ± 0.69 | — | — | −9.517 | Gly 301, Asp 354, Asp 354, Cys 300, Thr 302, Ala 602, Ala 602, Glu 488 | #Glu 488 |
| BS | — | — | 14 ± 0.65 | 13 ± 0.36 | NF | NF | NF |
a
The values are the means of three determinations, the ranges of which are <5% of the mean in all cases, NF = not formed, SM = streptomycin, BS = bavistin.