In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis.

ABSTRACT: The world is already facing the devastating effects of the SARS-CoV-2 pandemic. A disseminated mucormycosis epidemic emerged to worsen this situation, causing havoc, especially in India. This research aimed to perform a multitargeted docking study of marine-sponge-origin bioactive compounds against mucormycosis. Information on proven drug targets and marine sponge compounds was obtained via a literature search. A total of seven different targets were selected. Thirty-five compounds were chosen using the PASS online program. For homology modeling and molecular docking, FASTA sequences and 3D structures for protein targets were retrieved from NCBI and PDB databases. Autodock Vina in PyRx 0.8 was used for docking studies. Further, molecular dynamics simulations were performed using the IMODS

SUBMITTER: Pokharkar O 

PROVIDER: S-EPMC8950821 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature