Computational chemistry in drug lead discovery and design
CN Cavasotto, MG Aucar… - International Journal of …, 2019 - Wiley Online Library
The main contributions of our group during the last 15 years developing and using
biomolecular simulation tools in drug lead discovery and design, in close collaboration with …
biomolecular simulation tools in drug lead discovery and design, in close collaboration with …
Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and molecular modelling studies of pyrazole–pyrazoline hybrid derivatives
We have designed and synthesized three pyrazole analogs (4, 5a, 5b), pyrazole-based
chalcones (6a–6d) and (8a–8h), and N-formyl/acetyl 1, 3, 5-trisubstituted pyrazoline analogs …
chalcones (6a–6d) and (8a–8h), and N-formyl/acetyl 1, 3, 5-trisubstituted pyrazoline analogs …
Cooperative triple catalysis enables regioirregular formal Mizoroki–Heck reactions
Abstract The Mizoroki–Heck reaction between alkenes and aryl halides represents one of
the most important methods for C− C bond formation in synthetic chemistry. Governed by …
the most important methods for C− C bond formation in synthetic chemistry. Governed by …
Overcoming paradoxical kinase priming by a novel MNK1 inhibitor
E Bou-Petit, S Hümmer, H Alarcon… - Journal of Medicinal …, 2022 - ACS Publications
Targeting the kinases MNK1 and MNK2 has emerged as a valuable strategy in oncology.
However, most of the advanced inhibitors are acting in an adenosine triphosphate (ATP) …
However, most of the advanced inhibitors are acting in an adenosine triphosphate (ATP) …
Design, synthesis and evaluation of azaacridine derivatives as dual-target EGFR and Src kinase inhibitors for antitumor treatment
Overexpression of EGFR is often associated with advanced stage disease and poor
prognosis. In certain cancers, Src works synergistically with EGFR to promote proliferation …
prognosis. In certain cancers, Src works synergistically with EGFR to promote proliferation …
Novel dihydrobenzofuran derivatives: design, synthesis, cytotoxic activity, apoptosis, molecular modelling and DNA binding studies
Abstract Pyrazoline derivatives (3a–3e) and (4a–4e) were designed and synthesized
through chalcones (2a–2e) cyclization with NH2NH2/HCOOH and NH2CSNHNH2 …
through chalcones (2a–2e) cyclization with NH2NH2/HCOOH and NH2CSNHNH2 …
Ligand binding effects on the activation of the EGFR extracellular domain
Q Shao, W Zhu - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The epidermal growth factor receptor (EGFR) is one of the most common target proteins in
anti-cancer therapy. The binding of the EGF ligand to the EGFR extracellular domain (EGFR …
anti-cancer therapy. The binding of the EGF ligand to the EGFR extracellular domain (EGFR …
Synthesis of new 4-amino-substituted 7-iminopyrido[2,3-d]pyrimidines
AN Zinchenko, LV Muzychka, II Biletskii… - Chemistry of Heterocyclic …, 2017 - Springer
The reaction of 4, 6-dichloropyrimidine-5-carbaldehyde with
cyanomethyltriphenylphosphonium chloride gave (2 Е)-3-(4, 6-dichloropyrimidin-5-yl) …
cyanomethyltriphenylphosphonium chloride gave (2 Е)-3-(4, 6-dichloropyrimidin-5-yl) …
One‐Pot Synthesis of 6‐Aminopyrido[2,3‐d]pyrimidin‐7‐ones
AM Zinchenko, LV Muzychka… - European Journal of …, 2018 - Wiley Online Library
One‐pot synthesis of 6‐aminopyrido [2, 3‐d] pyrimidin‐7‐ones from 4‐aminopyrimidine‐5‐
carbaldehydes and the in situ N‐protected methyl glycinate is developed. The obtained …
carbaldehydes and the in situ N‐protected methyl glycinate is developed. The obtained …
[HTML][HTML] Synthesis and biological evaluation of novel amino-substituted derivatives of pyrido [2, 3-d] pyrimidine as inhibitors of protein kinase CK2
AN Zinchenko, LV Muzychka, OB Smolii… - Biopolymers and …, 2017 - biopolymers.org.ua
Aim. A search for human protein kinase CK2 inhibitors in a series of new amino-substituted
pyrido [2, 3-d] pyrimidine derivatives. Methods. Organic synthesis, analytical and spectral …
pyrido [2, 3-d] pyrimidine derivatives. Methods. Organic synthesis, analytical and spectral …