The mankind relies on the use of antibiotics for a healthy
life.
The epidemic-like emergence of drug-resistant bacterial strains is
increasingly becoming one of the leading causes of morbidity and mortality,
which gives rise to design a potential antimicrobial peptide (AMP).
Here, we have designed the potential AMP using the extensive dynamics
simulation since protein–peptide interactions are linked to
large conformational changes. Therefore, we have employed the advanced
computational avenue CABS molecular docking method that enabled the
flexible peptide-protein molecular docking with a large-scale rearrangement
of the protein. Lead AMP was investigated against the wild-type (WT)
and mutant-PBP5 (MT-PBP5) proteins (antiresistance property). AMP20
showed strong interactions with wtPBP5 and mtPBP5 and involvement
of a large number of elements in interactions determined through an
atomic model study. Full flexibility analysis showed the stable interaction
of AMP20 with both the wild-type and mutant form of PBP5 with root-mean-square
deviation (RMSD) values of ∼4.51 and 4.85 Å, respectively.
Moreover, peptide dynamics showed involvement of all residues of AMP20
through contact map analysis, and extensive simulation confirmed the
stable interaction of AMP20, with lower values of RMSD, radius of
gyration, and root-mean-square fluctuation. This study paves the way
for a potential approach to design the AMP with amino acid walking
and large-scale conformational rearrangements of amino acids.
A simple and versatile method for the synthesis of 1,5-benzodiazepines is via condensation of o-phenylenediamines (OPDA) and ketones in the presence of catalytic amount of H-MCM-22 using acetonitrile as solvent at room temperature. In all the cases, the reactions are highly selective and are completed within 1–3 h. The method is applicable to both cyclic and acyclic ketones without significant differences. The reaction proceeds efficiently under ambient conditions with good-to-excellent yields.
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