Targeting chemokines and chemokine receptors in multiple sclerosis and experimental autoimmune encephalomyelitis
S Dhaiban, M Al-Ani, NM Elemam… - Journal of …, 2020 - Taylor & Francis
Multiple sclerosis (MS) is an immune-mediated and neurodegenerative disorder that results
in inflammation and demyelination of the central nervous system (CNS). MS symptoms …
in inflammation and demyelination of the central nervous system (CNS). MS symptoms …
Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design
Introduction: Halogens have a prominent role in drug design. Often used as a mean to
improve ADME properties, they are also becoming a tool in protein–ligand recognition given …
improve ADME properties, they are also becoming a tool in protein–ligand recognition given …
Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular …
HG Gowtham, M Murali, SB Singh, C Shivamallu… - Plos one, 2022 - journals.plos.org
Breast cancer is the second most common malignancy in females worldwide and poses a
great challenge that necessitates the identification of novel therapeutic agents from several …
great challenge that necessitates the identification of novel therapeutic agents from several …
Screening of the Prime bioactive compounds from Aloe vera as potential anti-proliferative agents targeting DNA
Background Aloe vera extract and its bioactive compounds possess anti-proliferative
properties against cancer cells. However, no detailed molecular mechanism of action …
properties against cancer cells. However, no detailed molecular mechanism of action …
Synthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT
This study represents a theoretical investigation of the coupling reaction between
isoindoline-1, 3-dione (phthalimide) and aroyl chloride. Firstly, density functional theory …
isoindoline-1, 3-dione (phthalimide) and aroyl chloride. Firstly, density functional theory …
The use of methods of computer-aided drug discovery in the development of topoisomerase II inhibitors: applications and future directions
Topoisomerase II (TopoII) is an enzyme essential for cellular metabolism and replication as
it regulates DNA topology. Since inhibition of TopoII induces cell death, it is a well …
it regulates DNA topology. Since inhibition of TopoII induces cell death, it is a well …
A monoadduct generating Ru (ii) complex induces ribosome biogenesis stress and is a molecular mimic of phenanthriplatin
Ruthenium complexes are often investigated as potential replacements for platinum-based
chemotherapeutics in hopes of identifying systems with improved tolerability in vivo and …
chemotherapeutics in hopes of identifying systems with improved tolerability in vivo and …
[PDF][PDF] Theoretical evaluation of 5, 6-diaroylisoindoline-1, 3-dione as potential carcinogenic kinase PAK1 inhibitor: DFT calculation, molecular docking study and …
Background: The carcinogenic kinase PAK1 (p21-activated kinase 1) is associated with the
progression of many disorders, including Alzheimer's disease, various cancers, type-2 …
progression of many disorders, including Alzheimer's disease, various cancers, type-2 …
Molecular recognition of azelaic acid and related molecules with DNA polymerase I investigated by molecular modeling calculations
Molecular recognition has central role on the development of rational drug design. Binding
affinity and interactions are two key components which aid to understand the molecular …
affinity and interactions are two key components which aid to understand the molecular …
Molecular docking, dynamics simulation and ADMET prediction of Acetaminophen and its modified derivatives based on quantum calculations
Paracetamol or acetaminophen is a medication commonly used in pain and fever. It is
typically used for mild to moderate pain relief. It can produce selective inhibition to the …
typically used for mild to moderate pain relief. It can produce selective inhibition to the …