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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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Pharmacoinformatics and molecular dynamics simulation-based phytochemical screening of neem plant (Azadiractha indica) against human cancer by targeting MCM7 protein

Briefings in bioinformatics, 2021-09, Vol.22 (5)

2021

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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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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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Origin and evolution of high throughput screening

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

2007

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Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations

Molecular diversity, 2023-07

2023

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In‐silico Design of Safe and Effective Topoisomerase IB Inhibitors from Parent Compounds Isolated from Annona muricata

The FASEB journal, 2018-04, Vol.32 (S1), p.lb627-lb627

2018

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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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In silico screening and molecular dynamics simulations toward new human papillomavirus 16 type inhibitors

Research in pharmaceutical sciences, 2022-04, Vol.17 (2), p.189-208

2022

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Biological and computational investigation of transition metal(II) complexes of 2-phenoxyaniline-based ligands

Future medicinal chemistry, 2023-11, Vol.15 (21), p.1919-1942

2023

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Anti- Candida attributes and in-silico drug-likeness properties of phenyl 2′β, 6′β-trimethyl cyclohexyl ketone and phenyl nonanyl ether produced by Streptomyces chrestomyceticus ADP4

Journal of applied microbiology, 2023-01, Vol.134 (1)

2023

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Computer-aided analysis of phytochemicals as potential dengue virus inhibitors based on molecular docking, ADMET and DFT studies

Journal of vector borne diseases, 2017-07, Vol.54 (3), p.255-262

2017

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Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2

Briefings in bioinformatics, 2021-03, Vol.22 (2), p.1402-1414

2021

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In vitro enzymatic evaluation of some pyrazolo[1,5‐a]pyrimidine derivatives: Design, synthesis, antioxidant, anti‐diabetic, anti‐Alzheimer, and anti‐arthritic activities with molecular modeling simulation

Drug development research, 2023-02, Vol.84 (1), p.3-24

2023

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Current development of integrated web servers for preclinical safety and pharmacokinetics assessments in drug development

Briefings in bioinformatics, 2021-05, Vol.22 (3)

2021

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In silico, in vitro and in vivo evaluation of natural Bignoniaceous naphthoquinones in comparison with atovaquone targeting the selection of potential antimalarial candidates

Toxicology and applied pharmacology, 2020-08, Vol.401, p.115074, Article 115074

2020

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Characterization of stress degradation products of nintedanib by UPLC, UHPLC-Q-TOF/MS/MS and NMR: Evidence of a degradation product with a structure alert for mutagenicity

Journal of pharmaceutical and biomedical analysis, 2021-05, Vol.199, p.114037, Article 114037

2021

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PTSA-induced synthesis, in silico and nano study of novel ethylquinolin-thiazolo-triazole in cervical cancer

Future medicinal chemistry, 2024, Vol.16 (8), p.751-767

2024

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Characterization of solution stress degradation products of aliskiren and prediction of their physicochemical and ADMET properties

European journal of pharmaceutical sciences, 2018-08, Vol.121, p.139-154

2018

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Inferences of carboplatin response-related signature by integrating multiomics data in ovarian serous cystadenocarcinoma

Experimental biology and medicine (Maywood, N.J.), 2022-06, Vol.247 (11), p.910-920

2022

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Harnessing molecular hybridization approach to discover novel quinoline EGFR-TK inhibitors for cancer treatment

Future medicinal chemistry, 2024-06, Vol.16 (11), p.1087-1107

2024

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The synthetic cathinones MDPHP and MDPV: Comparison of the acute effects in mice, in silico ADMET profiles and clinical reports

Neurotoxicology (Park Forest South), 2024-07, Vol.103, p.230-255

2024

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Molecular Docking of Phytochemicals Targeting GFRs as Therapeutic Sites for Cancer: an In Silico Study

Applied biochemistry and biotechnology, 2022, Vol.194 (1), p.215-231

2022

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Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties

European journal of pharmaceutics and biopharmaceutics, 2019-09, Vol.142, p.165-178

2019

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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

Pharmacoinformatics and molecular dynamics simulation-based phytochemical screening of neem plant (Azadiractha indica) against human cancer by targeting MCM7 protein

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

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

Origin and evolution of high throughput screening

Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations

In‐silico Design of Safe and Effective Topoisomerase IB Inhibitors from Parent Compounds Isolated from Annona muricata

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

In silico screening and molecular dynamics simulations toward new human papillomavirus 16 type inhibitors

Biological and computational investigation of transition metal(II) complexes of 2-phenoxyaniline-based ligands

Anti- Candida attributes and in-silico drug-likeness properties of phenyl 2′β, 6′β-trimethyl cyclohexyl ketone and phenyl nonanyl ether produced by Streptomyces chrestomyceticus ADP4

Computer-aided analysis of phytochemicals as potential dengue virus inhibitors based on molecular docking, ADMET and DFT studies

Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2

In vitro enzymatic evaluation of some pyrazolo[1,5‐a]pyrimidine derivatives: Design, synthesis, antioxidant, anti‐diabetic, anti‐Alzheimer, and anti‐arthritic activities with molecular modeling simulation

Current development of integrated web servers for preclinical safety and pharmacokinetics assessments in drug development

In silico, in vitro and in vivo evaluation of natural Bignoniaceous naphthoquinones in comparison with atovaquone targeting the selection of potential antimalarial candidates

Characterization of stress degradation products of nintedanib by UPLC, UHPLC-Q-TOF/MS/MS and NMR: Evidence of a degradation product with a structure alert for mutagenicity

PTSA-induced synthesis, in silico and nano study of novel ethylquinolin-thiazolo-triazole in cervical cancer

Characterization of solution stress degradation products of aliskiren and prediction of their physicochemical and ADMET properties

Inferences of carboplatin response-related signature by integrating multiomics data in ovarian serous cystadenocarcinoma

Harnessing molecular hybridization approach to discover novel quinoline EGFR-TK inhibitors for cancer treatment

The synthetic cathinones MDPHP and MDPV: Comparison of the acute effects in mice, in silico ADMET profiles and clinical reports

Molecular Docking of Phytochemicals Targeting GFRs as Therapeutic Sites for Cancer: an In Silico Study

Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties

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