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Evaluation of N10-substituted acridone-based derivatives as AKT inhibitors against breast cancer cells: in vitro and molecular docking studies
A series of N 10 -substituted acridone-2-carboxamide derivatives were synthesized and evaluated for their potent anti-cancer agents targeting AKT...
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Amelioration of high-fat diet (HFD) + CCl4 induced NASH/NAFLD in CF-1 mice by activation of SIRT-1 using cinnamoyl sulfonamide hydroxamate derivatives: in-silico molecular modelling and in-vivo prediction
Non-alcoholic fatty liver disease (NAFLD) is one of the major hepatic metabolic disorders that occurs because of the accumulation of lipids in...
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Macrolactin A as a Novel Inhibitory Agent for SARS-CoV-2 Mpro: Bioinformatics Approach
COVID-19 is a disease that puts most of the world on lockdown and the search for therapeutic drugs is still ongoing. Therefore, this study used in...
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An insilico study of KLK-14 protein and its inhibition with curcumin and its derivatives
Human kallikrein-related peptidases (KLKs) of serine protease family are known to be expressed in diverse cancers via dysregulated protease...
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Induction of antimicrobial, antioxidant metabolites production by co-cultivation of two red-sea-sponge-associated Aspergillus sp. CO2 and Bacillus sp. COBZ21
The growing spread of infectious diseases has become a potential global health threat to human beings. According to WHO reports, in this study, we...
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Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Molecular Docking, IR Spectroscopy and DFT Calculations of a Novel 2D Layered Hybrid Compound (C6H10N3O)2Cu2Cl6
The 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(μ 2 -chloro)-tetrachloro-di-copper(II), (C 6 H 10 N 3 O) 2 Cu 2 Cl 6 , is successfully...
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Identification of novel antifungal agents: antimicrobial evaluation, SAR, ADME–Tox and molecular docking studies of a series of imidazole derivatives
Thirty-four imidazole-based compounds synthesized by one-pot catalytic method were evaluated for their antifungal and antibacterial activities...
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Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations
The cellular antioxidant defense mechanism against reactive oxygen species (ROS) depends on selenium, a vital trace element. Numerous...
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Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation
Histone deacetylase 2 (HDAC 2) of class I HDACs plays a major role in embryonic and neural developments. However, HDAC 2 overexpression triggers cell...
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Mimusops elengi Flower-Mediated Green Silver Nanoparticles Control Staphylococcus aureus and Acinetobacter baumannii
The use of antibiotics against infection-causing bacteria is inactivated, due to the presence of antibiotic-degrading enzymes. These enzymes resist...
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Molecular docking studies and biological evaluation of isoxazole-carboxamide derivatives as COX inhibitors and antimicrobial agents
Non-steroidal anti-inflammatory drugs (NSAIDs) are considered one of the most commonly used medications globally. Seventeen isoxazole-containing...
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Comparative analysis of phytochemical composition and anti-oxidant and anti-inflammatory benefits of Eruca sativa grown at high altitude than at lower altitude
High altitude environment throws unparalleled survival challenges to human sojourners, and unique phyto-compounds from functional foods are known to...
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Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2
In the last three years, COVID-19 has impacted the world with back-to-back waves leading to devastating consequences. SARS-CoV-2, the causative agent...
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Design, synthesis and biological evaluation of furan based α-aminophosphonate derivatives as anti-Alzheimer agent
A series of novel α -aminophosphonates bearing furan motif were designed and were synthesized under solvent-free condition and further evaluated for...
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Isolation and In silico Study of Curcumin from Curcuma longa and Its Anti-Diabetic Activity
Natural products have been widely used for the management of various diseases that affect human health. Natural products are chemical substances that...
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Molecular Docking of Phytochemicals Targeting GFRs as Therapeutic Sites for Cancer: an In Silico Study
Drug delivery in a safe manner is a major challenge in the drug development process. Growth factor receptors (GFRs) are known to have profound roles...
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Monte Carlo optimization based QSAR modeling, molecular docking studies, and ADMET predictions of compounds with antiMES activity
The paper deals with quantitative structure–activity relationship (QSAR) modeling-based Monte Carlo optimization. The molecular descriptors involve...
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Tissue distribution and metabolic profiling of cyclosporine (CsA) in mouse and rat investigated by DESI and MALDI mass spectrometry imaging (MSI) of whole-body and single organ cryo-sections
Therapeutic peptides are a fast-growing class of pharmaceuticals. Like small molecules, the costs associated with their discovery and development are...
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Synthesis and Characterization of Plumbagin S-Allyl Cysteine Ester: Determination of Anticancer Activity In Silico and In Vitro
In recent years, derivatives of natural compounds are synthesized to increase the bioavailability, pharmacology, and pharmacokinetics properties. The...
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Novel indolotacrine hybrids as acetylcholinesterase inhibitors: design, synthesis, biological evaluation, and molecular docking studies
A new class of indolotacrine hybrids including cyclopenta- and cyclohexa-indolotacrine derivatives was designed, synthesized, and assessed as...
