Molecular docking: principles, advances, and its applications in drug discovery

MT Muhammed, E Aki-Yalcin - Letters in Drug Design & …, 2024 - benthamdirect.com
Molecular docking is a structure-based computational method that generates the binding
pose and affinity between ligands and targets. There are many powerful docking programs …

Engineering Bacterial Chitinases for Industrial Application: From Protein Engineering to Bacterial Strains Mutation! A Comprehensive Review of Physical, Molecular …

J Han, M Ullah, V Andoh, MN Khan… - Journal of Agricultural …, 2024 - ACS Publications
Bacterial chitinases are integral in breaking down chitin, the natural polymer in crustacean
and insect exoskeletons. Their increasing utilization across various sectors such as …

Computational target-based screening of anti-MRSA natural products reveals potential multitarget mechanisms of action through peptidoglycan synthesis proteins

SO Oselusi, AO Fadaka, GJ Wyckoff, SA Egieyeh - ACS omega, 2022 - ACS Publications
Methicillin-resistant Staphylococcus aureus (MRSA) is one of the leading causes of bacterial
infections in both healthcare and community settings. MRSA can acquire resistance to any …

Novel Pet‐Degrading Enzymes: Structure‐Function from a Computational Perspective

A Berselli, MJ Ramos, MC Menziani - ChemBioChem, 2021 - Wiley Online Library
The bacterium strain Ideonella sakaiensis 201‐F6 is able to hydrolyze low‐crystallinity PET
films at 30° C due to two enzymes named PETase and MHETase. Since its discovery, many …

On the Role of Temperature in the Depolymerization of PET by FAST‐PETase: An Atomistic Point of View on Possible Active Site Pre‐Organization and Substrate …

C Orlando, M Prejanò, N Russo, T Marino - ChemBioChem, 2023 - Wiley Online Library
Enzyme FAST‐PETase, recently obtained by a machine learning approach, can
depolymerize poly (ethylene terephthalate)(PET), a synthetic resin employed in plastics and …

No dance, no partner! A tale of receptor flexibility in docking and virtual screening

A Basciu, L Callea, S Motta, AMJJ Bonvin… - Annual Reports in …, 2022 - Elsevier
Modern drug design relies on a detailed understanding of the molecular recognition process
by which biological partners such as a protein and a drug interact and bind to each other …

Identification of potent human carbonic anhydrase IX inhibitors: a combination of pharmacophore modeling, 3D-QSAR, virtual screening and molecular dynamics …

V Chahal, S Nirwan, M Pathak… - Journal of Biomolecular …, 2022 - Taylor & Francis
Human carbonic anhydrase IX (hCA IX) is a promising target for the development of
potential anticancer agents. In the current study, pharmacophore and 3D-QSAR models …

Discovery and design of radiopharmaceuticals by in silico methods

M Salahinejad, DA Winkler… - Current …, 2022 - ingentaconnect.com
There has been impressive growth in the use of radiopharmaceuticals for therapy, selective
toxic payload delivery, and noninvasive diagnostic imaging of disease. The increasing …

Elucidating the antimalarial activity of pityriacitrin isolated from Strophanthus hispidus (DC) whole plant extract: A detailed experimental and in-silico investigation

KO Faloye, OA Ambali, SB Ogundele… - Journal of Molecular …, 2024 - Elsevier
Malaria disease has contributed significantly to the increased mortality rate of children and
pregnant mothers in Africa. This study isolated chemical compound from the …

Investigation of antimicrobial potential of nanocomposites based on functionalization of graphene oxide with zinc porphyrin complexes

R Yasmeen, S Ahmed, AR Bhat, GD Bajju… - Inorganica Chimica …, 2024 - Elsevier
Herein, zinc porphyrin complexes were synthesised by passing through the formation of free
base porphyrin ligands and metalation of free base porphyrins with zinc metal ions. The …