Nonspecific binding—fundamental concepts and consequences for biosensing applications

A Frutiger, A Tanno, S Hwu, RF Tiefenauer… - Chemical …, 2021 - ACS Publications
Nature achieves differentiation of specific and nonspecific binding in molecular interactions
through precise control of biomolecules in space and time. Artificial systems such as …

Virtual screening approach to identify high-affinity inhibitors of serum and glucocorticoid-regulated kinase 1 among bioactive natural products: Combined molecular …

T Mohammad, S Siddiqui, A Shamsi, MF Alajmi… - Molecules, 2020 - mdpi.com
Serum and glucocorticoid-regulated kinase 1 (SGK1) is a serine/threonine kinase that works
under acute transcriptional control by several stimuli, including serum and glucocorticoids. It …

The cytotoxicity and clearance of mutant huntingtin and other misfolded proteins

A Folger, Y Wang - Cells, 2021 - mdpi.com
Protein misfolding and aggregation are implicated in many neurodegenerative diseases.
One of these diseases is Huntington's, which is caused by increased glutamine-encoding …

Discovery of Hordenine as a potential inhibitor of pyruvate dehydrogenase kinase 3: implication in lung Cancer therapy

S Anwar, T Mohammad, A Shamsi, A Queen… - Biomedicines, 2020 - mdpi.com
Design and development of potential pyruvate dehydrogenase kinase 3 (PDK3) inhibitors
have gained attention because of their possible therapeutic uses in lung cancer therapy. In …

[HTML][HTML] Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations

DS Jairajpuri, A Hussain, K Nasreen… - Saudi Journal of …, 2021 - Elsevier
Abstract Coronavirus disease 2019 (COVID-19) has emerged from China and globally
affected the entire population through the human-to-human transmission of a newly …

Elucidating the interaction of human ferritin with quercetin and naringenin: Implication of natural products in neurodegenerative diseases: Molecular docking and …

A Shamsi, M Shahwan, MS Khan, FM Husain… - ACS …, 2021 - ACS Publications
Recent research has advocated the significant contribution of metal dyshomeostasis in
developing and progressing Alzheimer's disease (AD). Disruption of homeostasis creates an …

Towards A Novel Multi-Epitopes Chimeric Vaccine for Simulating Strong Immune Responses and Protection against Morganella morganii

A Ullah, S Ahmad, S Ismail, Z Afsheen… - International Journal of …, 2021 - mdpi.com
Morganella morganii is one of the main etiological agents of hospital-acquired infections
and no licensed vaccine is available against the pathogen. Herein, we designed a multi …

Identification of sphingosine kinase-1 inhibitors from bioactive natural products targeting cancer therapy

DS Jairajpuri, T Mohammad, K Adhikari, P Gupta… - ACS …, 2020 - ACS Publications
Sphingosine kinase 1 (SphK1) is an oncogenic lipid kinase that catalyzes the formation of
sphingosine-1-phosphate via phosphorylation of sphingosine and known to play a crucial …

Aromatic Residues in Proteins: Re-Evaluating the Geometry and Energetics of π–π, Cation− π, and CH− π Interactions

R Calinsky, Y Levy - The Journal of Physical Chemistry B, 2024 - ACS Publications
Aromatic residues can participate in various biomolecular interactions, such as π–π, cation−
π, and CH− π interactions, which are essential for protein structure and function. Here, we re …

Targeting glutaminase by natural compounds: Structure-based virtual screening and molecular dynamics simulation approach to suppress cancer progression

S Tabrez, TA Zughaibi, M Hoque, M Suhail, MI Khan… - Molecules, 2022 - mdpi.com
Cancer cells change their glucose and glutamine (GLU) metabolism to obtain the energy
required to continue growing. Glutaminase (GLS) plays a crucial role in promoting cell …