[HTML][HTML] 3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors

A Balupuri, PK Balasubramanian, SJ Cho - Arabian Journal of Chemistry, 2020 - Elsevier
Abstract Janus kinase 3 (JAK3) is a promising drug target for the treatment of inflammatory
diseases, autoimmune disorders, organ transplant rejection and various cancers. In the …

Synthesis, antiviral activity, 3D-QSAR, and interaction mechanisms study of novel malonate derivatives containing quinazolin-4 (3H)-one moiety

M Chen, P Li, D Hu, S Zeng, T Li, L **, W Xue… - Bioorganic & Medicinal …, 2016 - Elsevier
A series of novel malonate derivatives containing quinazolin-4 (3 H)-one moiety were
synthesized and evaluated for their antiviral activities against cucumber mosaic virus (CMV) …

Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors

PK Balasubramanian, A Balupuri, HY Kang… - BMC systems biology, 2017 - Springer
Abstract Background Bruton tyrosine kinase (Btk) plays an important role in B-cell
development, differentiation, and signaling. It is also found be in involved in male …

Efficiency of homology modeling assisted molecular docking in g-protein coupled receptors

SS Bhunia, AK Saxena - Current Topics in Medicinal Chemistry, 2021 - ingentaconnect.com
Background: Molecular docking is in regular practice to assess ligand affinity on a target
protein crystal structure. In the absence of protein crystal structure, the homology modeling …

Chemokines: A potential therapeutic target to suppress autoimmune arthritis

MA Khan, N Khurana, RS Ahmed… - Current …, 2019 - ingentaconnect.com
Background: Chemokines are a family of low molecular weight proteins that induce
chemotaxis of inflammatory cells, which mainly depends on the recognition of a chemo …

CCR1 enhances SUMOylation of DGCR8 by up-regulating ERK phosphorylation to promote spinal nerve ligation-induced neuropathic pain

C Shi, J **, H Xu, J Ma, T Li, Y **e, Z Li - Gene Therapy, 2022 - nature.com
Neuropathic pain is a somatosensory nervous system dysfunction that remains a threatening
health problem globally. Recent studies have highlighted the involvement of CC motif …

In silico approaches to evaluate the molecular properties of organophosphate compounds to inhibit acetylcholinesterase activity in housefly

P Marimuthu, YJ Lee, BH Kim… - Journal of Biomolecular …, 2019 - Taylor & Francis
Organophosphate compounds (OPC) have become the primary choice as insecticides and
are widely used across the world. Additionally, OPCs were also commonly used as a …

Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein

P Marimuthu, PK Balasubramanian… - Journal of …, 2018 - Taylor & Francis
The Bcl-2 family proteins are the central regulators of apoptosis. Due to its predominant role
in cancer progression, the Bcl-2 family proteins act as attractive therapeutic targets …

Unraveling the molecular mechanism of benzothiophene and benzofuran scaffold-merged compounds binding to anti-apoptotic Myeloid cell leukemia 1

P Marimuthu, K Singaravelu - Journal of Biomolecular Structure …, 2019 - Taylor & Francis
Abstract Myeloid cell leukemia 1 (Mcl1), is an antiapoptotic member of the Bcl-2 family
proteins, has gained considerable importance due to its overexpression activity prevents the …

Quantifying ligand–receptor interactions for gorge-spanning acetylcholinesterase inhibitors for the treatment of Alzheimer's disease

EAF Martis, RC Chandarana, MS Shaikh… - Journal of …, 2015 - Taylor & Francis
There is a need for continued development of acetylcholinesterase (AChE) inhibitors that
could prolong the life of acetylcholine in the synaptic cleft and also prevent the aggregation …