In-Silico Validation of Prosopis ciniraria Therapeutic Peptides Against Fungal Cell Wall: Better Treatment Strategy for Fungal Diseases

Prosopis cineraria commonly known as Druce are valuable herb that holds antibacterial role, antifungal properties. We identified different peptides from this plant by deploying CADD (Computer-aided-drug-designing) approaches, these peptide sequences are as follows seq1 (RHDEEEEKAKV),seq3(KSNSTVEISQNVQSVDSSKM),seq4(KQVAEMNKPAVGSKTSDANHDLKS),seq5(KTKSAGNDSIQSTKPVPSALTVDKA),seq6(RELEDSNIHHVAASVVLESKSSRT), and seq8(LYSKVELHPFGLHNLGNSCYANAVFSV), these peptides holds therapeutic properties as shows interaction with chitin, a major constituent of fungal cell wall. Molecular docking was conducted by using AutoDock-Vina tool and the results were found to be promising where all binding energies were found in the range of − 9.1 to − 7.5 kcal/mol, it indicates strong binding of peptide sequences with chitin molecule. Even the toxicity analysis supports the considered peptide sequences to hold therapeutic role against fungus with non-toxic effect on humans. These peptides were successfully predicted as important therapeutic agents of P. cinerariaseed that can initiate chitin breakdown, due to their possible strong interaction with fungal cell wall and it also suggests this medicinal plant holds the key for multiple fungal disease treatments. This study will open new research dimensions and integration of computational biology with microbial pathology that will assist scientific and medical community to develop rapid disease prevention strategies against fungal pathogenesis.