Design of new Schiff-Base Copper (II) complexes: Synthesis, crystal structures, DFT study, and binding potency toward cytochrome P450 3A4
We report the synthesis and crystal structures of three new copper (II) Schiff-base
complexes. The complexes have been characterized by elemental analysis and Fourier …
complexes. The complexes have been characterized by elemental analysis and Fourier …
[HTML][HTML] Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach
MA Ejalonibu, SA Ogundare, AA Elrashedy… - International Journal of …, 2021 - mdpi.com
Developing new, more effective antibiotics against resistant Mycobacterium tuberculosis that
inhibit its essential proteins is an appealing strategy for combating the global tuberculosis …
inhibit its essential proteins is an appealing strategy for combating the global tuberculosis …
Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3 …
JNC Mishma, VB Jothy, A Irfan, B Narayana… - Journal of Molecular …, 2023 - Elsevier
Density functional theory (DFT) method has many applications in relation to biological as
well as NLO behaviour. It emerged as the most economically viable method for studying …
well as NLO behaviour. It emerged as the most economically viable method for studying …
[HTML][HTML] Ni2+ and Cu2+ complexes of N-(2,6-dichlorophenyl)-N-mesityl formamidine dithiocarbamate structural and functional properties as CYP3A4 potential …
Metal compounds continued to attract diverse applications due to their malleability in several
capacities. In this study, we present our findings on the crystal structures and functional …
capacities. In this study, we present our findings on the crystal structures and functional …
Computational assessment of Withania somnifera phytomolecules as putative inhibitors of Mycobacterium tuberculosis CTP synthase PyrG
Genome evolution of Mycobacterium tuberculosis (Mtb) produces new strains resistant to
various pre-existing anti-tubercular drugs. Hence, there is an urgent need to explore potent …
various pre-existing anti-tubercular drugs. Hence, there is an urgent need to explore potent …
Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization–Insight from DFT calculations, molecular docking and molecular …
Abstract Filamentous Temperature Sensitive Mutant Z (FtsZ), an important cell division
protein in bacteria, has been validated as a potential target for antibiotics development …
protein in bacteria, has been validated as a potential target for antibiotics development …
Computational modelling of potent β-secretase (BACE1) inhibitors towards Alzheimer's disease treatment
Researchers have identified the β-amyloid precursor protein cleaving enzyme 1 (BACE1) in
the multifactorial pathway of Alzheimer's disease (AD) as a drug target. The design and …
the multifactorial pathway of Alzheimer's disease (AD) as a drug target. The design and …
In-silico Molecular Docking and ADMET predictions of Pyrido[2,3-d]pyrimidine-2,4(1H,3H)-Dione Analogues as promising Antimicrobial, Antioxidant and Anticancer …
M Sivanandhan, A Parasuraman - Polycyclic Aromatic Compounds, 2024 - Taylor & Francis
Pyridopyrimidine are heterocyclic molecules enclosing fused pyridine and pyrimidine rings.
Owing to its fascinating core structure and pharmacological applications a series of 7-([1 …
Owing to its fascinating core structure and pharmacological applications a series of 7-([1 …
Computational studies of the properties and activities of selected trisubstituted benzimidazoles as potential antitubercular drugs inhibiting MTB-FtsZ polymerization
Trisubstituted benzimidazoles (trisbenz) are significantly active against nonreplicating
Mycobacterium tuberculosis (MTB) by inhibiting the polymerization of Filamentous …
Mycobacterium tuberculosis (MTB) by inhibiting the polymerization of Filamentous …
In silico guided designing of optimized benzochalcones derivatives as potent CYP1B1 inhibitors: An integrated in vitro and ONIOM study
Abstract Cytochrome P4501B1 (CYP1B1) is reported to be overexpressed in various
malignancies including ovarian, lung, lymph, and breast cancers. The overexpression of this …
malignancies including ovarian, lung, lymph, and breast cancers. The overexpression of this …