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Design, synthesis and evaluation of novel phenanthridine triazole analogs as potential antileishmanial agents

Future medicinal chemistry, 2022-06, Vol.14 (12), p.867-880

2022

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The application of in silico drug-likeness predictions in pharmaceutical research

Advanced drug delivery reviews, 2015-06, Vol.86, p.2-10

2015

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Synthesis of thiazolidine-2,4-dione tethered 1,2,3-triazoles as α-amylase inhibitors: In vitro approach coupled with QSAR, molecular docking, molecular dynamics and ADMET studies

European journal of medicinal chemistry, 2024-09, Vol.275, p.116623, Article 116623

2024

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Apoptosis Induction, a Sharp Edge of Berberine to Exert Anti-Cancer Effects, Focus on Breast, Lung, and Liver Cancer

Frontiers in pharmacology, 2022-01, Vol.13, p.803717-803717

2022

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In silico analyses of toxicity of the major constituents of essential oils from two Ipomoea L. species

Toxicon (Oxford), 2021-05, Vol.195, p.111-118

2021

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Novel potent bifunctional carboxylesterase inhibitors based on a polyfluoroalkyl-2-imino-1,3-dione scaffold

European journal of medicinal chemistry, 2021-06, Vol.218, p.113385, Article 113385

2021

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Insights of potential trypanocidal effect of the synthetic derivative (2E)-1-(4-aminophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one: in vitro assay, MEV analysis, quantum study, molecular docking, molecular dynamics, MPO analysis, and predictive ADMET

Naunyn-Schmiedeberg's archives of pharmacology, 2024-05

2024

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Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents

Saudi pharmaceutical journal, 2024-01, Vol.32 (1), p.101889-101889, Article 101889

2024

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The influence of lipophilicity in drug discovery and design

Expert opinion on drug discovery, 2012-10, Vol.7 (10), p.863-875

2012

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Computational prediction of formulation strategies for beyond-rule-of-5 compounds

Advanced drug delivery reviews, 2016-06, Vol.101, p.6-21

2016

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Lipophilicity in drug discovery

Expert opinion on drug discovery, 2010-03, Vol.5 (3), p.235-248

Waring, Michael J

2010

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Open access in silico tools to predict the ADMET profiling of drug candidates

Expert opinion on drug discovery, 2020-12, Vol.15 (12), p.1473-1487

2020

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N-Substituted aminoquinoline-pyrimidine hybrids: Synthesis, in vitro antimalarial activity evaluation and docking studies

European journal of medicinal chemistry, 2019-01, Vol.162, p.277-289

2019

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Identification of coumarin – benzimidazole hybrids as potential antibacterial agents: Synthesis, in vitro and in vivo biological assessment, and ADMET prediction

Bioorganic & medicinal chemistry letters, 2024-09, Vol.110, p.129881, Article 129881

2024

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Pharmacophore & QSAR Guided Design, Synthesis, Pharmacokinetics and In vitro Evaluation of Curcumin Analogs for Anticancer Activity

Current medicinal chemistry, 2024-01, Vol.31 (5), p.620-639

2024

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Synthesis, design, and optimization of a potent and selective series of pyridylpiperazines as promising antimalarial agents

European journal of medicinal chemistry, 2024-09, Vol.275, p.116621, Article 116621

2024

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Origin and evolution of high throughput screening

British journal of pharmacology, 2007-09, Vol.152 (1), p.53-61

2007

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A comprehensive review of chalcone derivatives as antileishmanial agents

European journal of medicinal chemistry, 2018-04, Vol.150, p.920-929

2018

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Hit-to-lead optimization of a pyrazinylpiperazine series against Leishmania infantum and Leishmania braziliensis

European journal of medicinal chemistry, 2023-08, Vol.256, p.115445-115445, Article 115445

2023

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Deciphering the interactions of scopoletin and scopolin from Catunaregam nilotica roots against Naja nigricollis phospholipase A2 enzyme

Toxicon (Oxford), 2024-05, Vol.243, p.107732, Article 107732

2024

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Metals-triggered compound CDPDP exhibits anti-arthritic behavior by downregulating the inflammatory cytokines, and modulating the oxidative storm in mice models with extensive ADMET, docking and simulation studies

Frontiers in pharmacology, 2022-11, Vol.13, p.1053744-1053744

2022

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New thiazolopyrimidine as anticancer agents: Synthesis, biological evaluation, DNA binding, molecular modeling and ADMET study

Bioorganic & medicinal chemistry letters, 2020-12, Vol.30 (23), p.127611, Article 127611

2020

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Crosstalk of physiological pH and chemical pKa under the umbrella of physiologically based pharmacokinetic modeling of drug absorption, distribution, metabolism, excretion, and toxicity

Expert opinion on drug metabolism & toxicology, 2021-09, Vol.17 (9), p.1103-1124

2021

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Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies

Medicinal research reviews, 2018-05, Vol.38 (3), p.914-950

2018

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Is there enough focus on lipophilicity in drug discovery?

Expert opinion on drug discovery, 2020-03, Vol.15 (3), p.261-263

Lobo, Sonia

2020

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Design, synthesis and evaluation of novel phenanthridine triazole analogs as potential antileishmanial agents

The application of in silico drug-likeness predictions in pharmaceutical research

Synthesis of thiazolidine-2,4-dione tethered 1,2,3-triazoles as α-amylase inhibitors: In vitro approach coupled with QSAR, molecular docking, molecular dynamics and ADMET studies

Apoptosis Induction, a Sharp Edge of Berberine to Exert Anti-Cancer Effects, Focus on Breast, Lung, and Liver Cancer

In silico analyses of toxicity of the major constituents of essential oils from two Ipomoea L. species

Novel potent bifunctional carboxylesterase inhibitors based on a polyfluoroalkyl-2-imino-1,3-dione scaffold

Insights of potential trypanocidal effect of the synthetic derivative (2E)-1-(4-aminophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one: in vitro assay, MEV analysis, quantum study, molecular docking, molecular dynamics, MPO analysis, and predictive ADMET

Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents

The influence of lipophilicity in drug discovery and design

Computational prediction of formulation strategies for beyond-rule-of-5 compounds

Lipophilicity in drug discovery

Open access in silico tools to predict the ADMET profiling of drug candidates

N-Substituted aminoquinoline-pyrimidine hybrids: Synthesis, in vitro antimalarial activity evaluation and docking studies

Identification of coumarin – benzimidazole hybrids as potential antibacterial agents: Synthesis, in vitro and in vivo biological assessment, and ADMET prediction

Pharmacophore & QSAR Guided Design, Synthesis, Pharmacokinetics and In vitro Evaluation of Curcumin Analogs for Anticancer Activity

Synthesis, design, and optimization of a potent and selective series of pyridylpiperazines as promising antimalarial agents

Origin and evolution of high throughput screening

A comprehensive review of chalcone derivatives as antileishmanial agents

Hit-to-lead optimization of a pyrazinylpiperazine series against Leishmania infantum and Leishmania braziliensis

Deciphering the interactions of scopoletin and scopolin from Catunaregam nilotica roots against Naja nigricollis phospholipase A2 enzyme

Metals-triggered compound CDPDP exhibits anti-arthritic behavior by downregulating the inflammatory cytokines, and modulating the oxidative storm in mice models with extensive ADMET, docking and simulation studies

New thiazolopyrimidine as anticancer agents: Synthesis, biological evaluation, DNA binding, molecular modeling and ADMET study

Crosstalk of physiological pH and chemical pKa under the umbrella of physiologically based pharmacokinetic modeling of drug absorption, distribution, metabolism, excretion, and toxicity

Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies

Is there enough focus on lipophilicity in drug discovery?

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