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In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent of COVID-19, is a novel strain of coronavirus first reported in...
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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...
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Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation
3D-QSAR models were established using 52 compounds of pyrazolopyrimidine analogues with multiple substituents. We studied the relationship between...
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A computational evaluation of FDA medicines’ ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome
COVID-19 infection is associated with a significant fatality rate in individuals suffering from severe acute respiratory distress syndrome (ARDS)....
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Chemical Profiling and In Vitro Antiurolithiatic Activity of Pleurolobus gangeticus (L.) J. St.- Hil. ex H. Ohashi & K. Ohashi Along with Its Antioxidant and Antibacterial Properties
Pleurolobus gangeticus (L.) J. St.- Hil. ex H. Ohashi & K. Ohashi (Fabaceae) is an important medicinal plant used to treat various ailments. In this...
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4-(4-Bromophenyl)-thiazol-2-amine derivatives: synthesis, biological activity and molecular docking study with ADME profile
In order to overcome the challenges of microbial resistance as well as to improve the effectiveness and selectivity of chemotherapeutic agents...
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Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase
ContextAcinetobacter baumannii , one of the critical ESKAPE pathogens, is a highly resilient, multi-drug-resistant, Gramnegative, rod-shaped, highly...
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Screening the Efficacy of Melatonin on Neurodegeneration Mediated by Endoplasmic Reticulum Stress, Inflammation, and Oxidative Damage
Neurodegeneration may be defined as a clinical condition wherein neurons gradually lose their structural integrity, viability, and functional...
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Study to Explore Plant-Derived Trimethylamine Lyase Enzyme Inhibitors to Address Gut Dysbiosis
Lifestyle complications are major health concerns around the globe and are recognized as a major factor for the development of various chronic...
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Molecular Docking in Drug Designing and Metabolism
The traditional drug discovery methods and analysis of drug target interactions and physiological responses through biological experiments are...
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Inhibition of PTP1B by isosinensetin, a polymethoxylated flavone isolated from trifoliate orange peel: kinetic studies, molecular docking, and molecular dynamics simulation
The development of novel therapeutic and preventative strategies is needed to attenuate the expansion of type 2 diabetes. Here, modern spectroscopy...
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CB1 as a novel target for Ginkgo biloba’s terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN)
The application of antineoplastic chemotherapeutic agents causes a common side effect known as chemotherapy-induced peripheral neuropathy (CIPN) that...
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Determination of pKa Values for Some Tyrosine Kinase Inhibitors Using the Reversed-Phase Liquid Chromatography
The drug dissociation constant (p K a ) describes the ionization/protonation states. This physicochemical feature has a direct effect on the ADME...
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Efficient synthesis of 1,3-naphtoxazine derivatives using reusable magnetic catalyst (GO-Fe3O4–Ti(IV)): anticonvulsant evaluation and computational studies
A series of 2-aryl/alkyl-2,3-dihydro-1 H -naphtho[1,2- e ][1,3]oxazines
(S 1 –S 11 ) were synthesized with an eco-friendly and recoverable nanocatalyst (GO-Fe
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Molecular modeling piloted analysis for semicarbazone derivative of curcumin as a potent Abl-kinase inhibitor targeting colon cancer
The human Abl kinases comprise a family of proteins that are known to be key stimulus drivers in the signaling pathways modulating cell growth, cell...
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Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction
In an earlier study (Didziapetris R & Lanevskij K (2016). J Comput Aided Mol Des. 30:1175–1188) we collected a database of publicly available hERG...
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Molecular docking, ADME/Tox prediction, and in vitro study of the cell growth inhibitory activity of five β-carboline alkaloids
In a continuing effort to find new cytotoxic, antitumor, and less toxic agents from β-carbolines derivatives, using experimental and computational...
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Chemical and Biological Insights on Phaulopsis falcisepala: A Source of Bioactive Compounds with Multifunctional Anticancer Potentials
In spite of remarkable progress and success made in anticancer research, major challenges in treatment of cancer remain recurrence of tumour and...
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The Natural Ligand for Metalloproteinase-A Multifaceted Drug Target
Metalloproteinase is one of the key components of Russell viper venom and it is the root cause of edema, blood coagulation, local tissue damage,...
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Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies
Protein–ligand interactions play a pivotal role in the design of structurally based drugs. In this study, we sought to identify potential candidates...
