Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Evaluation of the binding behavior of olmutinib (HM61713) with model transport protein: Insights from spectroscopic and molecular docking studies

SB Kou, ZY Lin, BL Wang, JH Shi, YX Liu - Journal of Molecular Structure, 2021 - Elsevier
Abstract Olmutinib (HM61713, OMT), a novel third-generation tyrosine kinase inhibitor with
good orally absorption, is able to inhibit selectively epidermal growth factor receptor …

Investigation on the binding behavior of human α1-acid glycoprotein with Janus Kinase inhibitor baricitinib: Multi-spectroscopic and molecular simulation …

SL Jiang, ZY Hu, WJ Wang, L Hu, L Li, SB Kou… - International Journal of …, 2023 - Elsevier
Abstract Baricitinib is a Janus Kinase (JAK) inhibitor that is primarily used to treat moderately
to severely active rheumatoid arthritis in adults and has recently been reported for the …

Exploring binding interaction of baricitinib with bovine serum albumin (BSA): multi-spectroscopic approaches combined with theoretical calculation

RJ Zhang, SB Kou, L Hu, L Li, JH Shi… - Journal of Molecular …, 2022 - Elsevier
Baricitinib (BRT) is an orally administered small molecule JAK inhibitor, which mainly
inhibits JAK-1 and JAK-2. And it is used to treat autoimmune diseases such as rheumatoid …

Probing the interaction between human serum albumin and 9-hydroxyphenanthrene: A spectroscopic and molecular docking study

J Zhang, X Gao, J Huang, H Wang - ACS omega, 2020 - ACS Publications
9-Hydroxyphenanthrene (9-OHPhe), the representative hydroxyl metabolite of
phenanthrene, has generated increasing concern as it is potentially hazardous to …

Evaluation of competitive binding interaction of neratinib and tamoxifen to serum albumin in multidrug therapy

TA Wani, AH Bakheit, S Zargar, H Rizwana… - … Acta Part A: Molecular …, 2020 - Elsevier
Co-administration of two drugs to obtain a therapeutic goal is a common practice clinically
and for effective use of drug therapy. However, the co-administration can sometimes cause …

Unraveling the enigma: Probing the unconventional binding site and binding mechanism of entrectinib with human serum albumin through spectroscopic, molecular …

AS Abdelhameed, AH Bakheit, AM Alanazi… - Journal of Molecular …, 2024 - Elsevier
Entrectinib (ENB), a novel potent tyrosine kinase inhibitor, has demonstrated promising
activity against specific genetic alterations in various solid tumors. Investigating the …

Effect of the presence of berberine/curcumin on the binding of limonin to human serum albumin and antitumor activity in vitro

L Xu, XY Zhou, WT Ju, YD Ge, MY Xing… - Spectrochimica Acta Part …, 2024 - Elsevier
The competition among drugs for binding to plasma proteins is regarded as a
pharmacokinetic drug interaction. Competition between antitumor agents and other drugs for …

Spectroscopic methodologies and computational simulation studies on the characterization of the interaction between human serum albumin and astragalin

SL Lyu, W Wang - Journal of Biomolecular Structure and Dynamics, 2021 - Taylor & Francis
In the present work, the interactions of astragalin (AST) with human serum albumin (HSA)
were studied systematically thought fluorescence spectra, ultraviolet-visible (UV-vis) …

Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors

H Qiu, Z Ali, A Bender, R Caldwell, YY Chen… - Bioorganic & medicinal …, 2021 - Elsevier
Bruton's tyrosine kinase (BTK) is a cytoplasmic, non-receptor tyrosine kinase member of the
TEC family of tyrosine kinases. Pre-clinical and clinical data have shown that targeting BTK …