Table 2 Single monomer docking scores of monomers qualitatively compared with their scores when applied in multi-monomer simultaneous docking.
Monomer (Arranged in ascending order of binding energy values, as obtained from single monomer docking) | Qualitative change in binding energy (BE) values (kcal/mol) in MMSD as compared to single monomer docking | Estimated % change in the binding energy (BE) in MMSD as compared to single monomer docking |
|---|---|---|
Phenyltriethoxysilane (PTES) | Same | - |
Diisobutyldimethoxysilane (DIDMS) | Decreases | 6% |
Isobutyltriethoxysilane (IBTES) | Decreases | 5% |
3-(methyltrimethoxysilane) (MTMS) | Decreases | 7% |
(2-cyanoethyl)triethoxysilane (CETES) | Decreases | 6% |
Tetraethylorthosilicate (TEOS) | Decreases | 7% |
Ureidopropyltrimethoxysilane (UPTMS) | Increases | 16% |
Trimethoxy(octyl)silane (TMOS) | Same | - |
3-Aminopropyltriethoxysilane (APTES) | Substantially increases | 44% |
3-Aminopropyltrimethoxysilane (APTMS) | Substantially increases | 60% |
(3-Mercaptopropyl)trimethoxysilane(MPTMS) | Substantially increases | 30% |
