Targeting carbonic anhydrase IX and XII isoforms with small molecule inhibitors and monoclonal antibodies

M Kciuk, A Gielecińska, S Mujwar… - Journal of Enzyme …, 2022 - Taylor & Francis
Carbonic anhydrases IX and CAXII (CAIX/CAXII) are transmembrane zinc metalloproteins
that catalyze a very basic but crucial physiological reaction: the conversion of carbon dioxide …

A combination strategy of structure-based virtual screening, MM-GBSA, cross docking, molecular dynamics and metadynamics simulations used to investigate natural …

V Chahal, R Kakkar - Journal of Biomolecular Structure and …, 2023 - Taylor & Francis
Cancer remains a serious health concern representing one of the leading causes of deaths
worldwide. The enzyme human carbonic anhydrase IX (hCA IX) is found to be over …

Structure and dynamics of the isozymes II and IX of human carbonic anhydrase

D Rai, S Khatua, S Taraphder - ACS omega, 2022 - ACS Publications
Human carbonic anhydrases (HCAs) are responsible for the pH control and sensing in our
body and constitute key components in the central pH paradigm connected to cancer …

Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches

S Dash, E Rathi, A Kumar, K Chawla, SG Kini - Scientific Reports, 2024 - nature.com
Abstract Decaprenylphosphoryl-β-D-ribose-2′-epimerase (DprE1), a crucial enzyme in the
process of arabinogalactan and lipoarabinomannan biosynthesis, has become the target of …

[HTML][HTML] Direct interaction between ABCA1 and HIV-1 Nef: Molecular modeling and virtual screening for inhibitors

AA Adzhubei, A Kulkarni, AP Tolstova… - Computational and …, 2021 - Elsevier
HIV-1 infection impairs cellular cholesterol efflux by downmodulating the cholesterol
transporter ABCA1, leading to metabolic co-morbidities like cardio-vascular disease. The …

Expression and prognostic value of carbonic anhydrase IX (CA-IX) in bladder urothelial carcinoma

AP Xiang, XN Chen, PF Xu, SH Shao, YF Shen - BMC urology, 2022 - Springer
Objective To investigate the expression intensity of carbonic anhydrase IX (CA-IX) in bladder
urothelial carcinoma and its predictive value for the recurrence after transurethral resection …

[HTML][HTML] Structure and non-reactive dynamics of the dimeric catalytic domain of human carbonic anhydrase IX

D Rai, S Taraphder - Chemical Physics Impact, 2024 - Elsevier
Despite the availability of high resolution crystal structure of the catalytic domain of human
carbonic anhydrase IX (denoted as HCA IX-c), its solution structure and functional dynamics …

In the footsteps of an inhibitor unbinding from the active site of human carbonic anhydrase II

S Khatua, S Taraphder - Journal of Biomolecular Structure and …, 2023 - Taylor & Francis
The crystal structure of human carbonic anhydrase (HCA) II bound to an inhibitor molecule,
6-hydroxy-2-thioxocoumarin (FC5), shows FC5 to be located in a hydrophobic pocket at the …

Design, synthesis, and molecular docking of novel urea linked 1, 2, 3-triazole-benzenesulfonamide hybrid as potential carbonic anhydrase inhibitors

HHH Hashem - Journal of advanced Biomedical and …, 2024 - jabps.journals.ekb.eg
Solid tumors often exhibit hypoxia, a condition resulting from rapid tumor growth that
outpaces oxygen supply. This hypoxic environment promotes angiogenesis and enhances …

Structural and spectroscopic details of polysaccharide–bile acid composites from molecular dynamics simulations

S Peesapati, D Roy - Journal of Biomolecular Structure and …, 2023 - Taylor & Francis
Interactions of a prototypical bile acid (cholic acid,'Ch') and its corresponding sodium salt
(sodium cholate,'NaCh') with a standard dietary β-glucan (β-G), bearing β-D-glucopyranose …