Table 1 In silico therapeutic studies of the compound with different targets in respect of binding energy and no. of direct contacts (all polar, non-polar interactions)
Compound name | Therapeutic studies | Max affinity with site | Binding energy (kCal/mol) | No. of direct contacts (all polar, non-polar interactions) |
|---|---|---|---|---|
3-Methyl-4-oxo-pentanoic acid with 2KM1: protein binding | Anti-aging study | Site-8 | − 9.9277 | Leu 63, Phe 7 |
3-Methyl-4-oxo-pentanoic acid with 2L7E: transcription | Site-2 | − 9.6630 | Pro 102, Leu 86, Leu 108, Gly 8 | |
3-Methyl-4-oxo-pentanoic acid with 1AH8 | Site-1 | − 14.0109 | Lys A73, Val A74, Arg A75, Ile A54, Phe A63, Gln A206, Glu A76, Val A208 | |
3-Methyl-4-oxo-pentanoic acid with 6AU4: DNA | Anticancer study | Site-6 | − 13.5751 | DG 13, DG B8, DT B20, DG B19, DG B9, DG B4, DA A22, DG B5, DG B6, DG B10, DG B13 |
3-Methyl-4-oxo-pentanoic acid with 1MP8: transferase | Site-5 | − 13.2413 | Glu 506, Ile 428, Leu 553, Glu 430, Glu 500, Cys 502, Lys 454, Gly 431, Gln 432, Phe 433, Asp 564, Glu471, Leu 501, Ala 452, Val 436, Gly 429 | |
3-Methyl-4-oxo-pentanoic acid with 3SSU | Site-1 | − 7.7187 | Glu A187, Asp A181, Arg A184, Lys A188, Leu A189, Met A183, Ile A182 | |
3-Methyl-4-oxo-pentanoic acid with 1ELK | Site-4 | − 15.2661 | Val A59, Arg A 57, Val A54, Leu A51, Asp A93, Ala A53 |