An update on the discovery and development of reversible covalent inhibitors

Faridoon, R Ng, G Zhang, JJ Li - Medicinal Chemistry Research, 2023 - Springer
Small molecule drugs that covalently bind irreversibly to their target proteins have several
advantages over conventional reversible inhibitors. They include increased duration of …

Nitriles: an attractive approach to the development of covalent inhibitors

V Bonatto, RF Lameiro, FR Rocho, J Lameira… - RSC Medicinal …, 2023 - pubs.rsc.org
Nitriles have broad applications in medicinal chemistry, with more than 60 small molecule
drugs on the market containing the cyano functional group. In addition to the well-known …

Covalent reversible inhibitors of cysteine proteases containing the nitrile warhead: recent advancement in the field of viral and parasitic diseases

S Brogi, R Ibba, S Rossi, S Butini, V Calderone… - Molecules, 2022 - mdpi.com
In the field of drug discovery, the nitrile group is well represented among drugs and
biologically active compounds. It can form both non-covalent and covalent interactions with …

Predicting the relative binding affinity for reversible covalent inhibitors by free energy perturbation calculations

V Bonatto, A Shamim, FDR Rocho… - Journal of Chemical …, 2021 - ACS Publications
Covalent inhibitors are assuming central importance in drug discovery projects, especially in
this pandemic scenario. Many research groups have focused their attention on inhibiting …

Novel selective proline-based peptidomimetics for human cathepsin K inhibition

FCP Martins, F dos Reis Rocho, V Bonatto… - Bioorganic & Medicinal …, 2024 - Elsevier
Human cathepsin K (CatK) stands out as a promising target for the treatment of
osteoporosis, considering its role in degrading the bone matrix. Given the small and shallow …

[HTML][HTML] Nitrile-based peptoids as cysteine protease inhibitors

L Alves, DA Santos, R Cendron, FR Rocho… - Bioorganic & Medicinal …, 2021 - Elsevier
Peptidomimetics of the class of dipeptidyl nitrile analog peptoids were synthesized as
inhibitors of mammalian cysteine proteases of the papain superfamily. The dipeptidyl nitrile …

The power of molecular dynamics simulations and their applications to discover cysteine protease inhibitors

IJ dos Santos Nascimento… - Mini Reviews in …, 2024 - benthamdirect.com
A large family of enzymes with the function of hydrolyzing peptide bonds, called peptidases
or cysteine proteases (CPs), are divided into three categories according to the peptide chain …

Advances in drug discovery against neglected tropical diseases: Human African and American Trypanosomiasis

MN Peerzada, A Gaur, A Azam - Current Medicinal Chemistry, 2021 - ingentaconnect.com
Human African and American trypanosomiasis are the vector-borne parasitic diseases that
have killed millions of people early, and many people are yet suffering from these neglected …

A Perspective on Covalent Inhibitors: Research and Development Trends of Warheads and Targets

H Chen, R Bird, DS Wang, LL Diaz, K Iyer, G Gustafson… - 2023 - chemrxiv.org
CCovalent inhibitors are being used more frequently in drug discovery and is expected to
revolutionize how enzyme inhibitors and receptor modulators are created in the future. More …

[HTML][HTML] A low-cost 3D-printable differential scanning fluorometer for protein and RNA melting experiments

F Barthels, SJ Hammerschmidt, TR Fischer, C Zimmer… - HardwareX, 2022 - Elsevier
Differential scanning fluorimetry (DSF) is a widely used biophysical technique with
applications to drug discovery and protein biochemistry. DSF experiments are commonly …