Fig 1.
The potent antimycobacterial pyrrole analogue-LL3858.
Fig 2.
The scheme-1 outlines a synthetic pathway for the production of innovative derivatives of pyrrolyl-benzohydrazides.
Fig 3.
The compound 3d- structural confirmation.
Fig 4.
(A-B): Depicting the docked mode of all the compounds within the hypothesized binding pocket of InhA, as represented by PDB: 2NSD.
Fig 5.
(A-B): depicting the 2NSD_ligand docked mode at InhA (A) and 2NSD_ligand 3D docked view (B). Tyr 158, a residue at the binding site, is colored cyan, NAD+ is colored green, and the molecule is colored according to the type of atom.
Fig 6.
(A-B): (A) Compound 3g docked mode; (B) 3D docked view of the compound 3g. Binding site residues are cyan-colored Tyr 158 amino acid, green-colored co-factor NAD+, and the molecule is colored by atom type.
Fig 7.
(A-B): (A) Compound 5d in docked mode; (B) Compound 5d in 3D docked view. Tyr 158, a residue at the binding site, is colored cyan, NAD+ is colored green, and the molecule is colored according to the type of atom.
Fig 8.
(A-B): depicting the hydrophobic and hydrophilic amino acids surrounding the compounds 3g and 5d under consideration.
Table 1.
Surflex Docking score in kcal/mol for pyrrole derivatives on the PDB ID: 2NSD.
Fig 9.
(A-B): The docking mechanism of all the synthesized compounds within the proposed binding pocket of InhA (PDB: 1DF7).
Fig 10.
(A-B): (A) Compound 3g docked mode; (B) Compound 3g 3D-docked view. Binding site residues include cyan-colored GLN28 amino acids, green-colored ARG60 amino acids, and a molecule that is colored according to atom type.
Fig 11.
(A-B): (A) Compound 5d docked mode; (B) Compound 5d 3D-docked view. Binding site residues: cyan ARG32 amino acid, green ARG60, and the molecule is colored according to atom type.
Fig 12.
(A-B): (A) 1DF7_ligand docked mode at InhA; (B) 3D-Docked view of 1DF7_ligand.
Fig 13.
(A-B): depicts hydrophobic and hydrophilic amino acids encompassed by the investigated compounds 3g and 5d.
Table 2.
Surflex Docking score in kcal/mol for pyrrole compounds on PDB ID 1DF7.
Table 3.
Newly synthesized pyrrole compounds’ preliminary in vitro antibacterial, antitubercular, MtDHFR, and enoyl ACP reductase inhibition values.
Table 4.
Swiss ADME web tool’s ADME properties for synthetic molecules.
Table 5.
Toxicity studies of synthesized compounds.
Table 6.
Shows the in vitro cytotoxicity activity of selected drugs against human lung cancer (A549) cell lines, and MV cell lines (IC50 in μg/mL).