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Comprehensive In silico Investigation Validates Two Flavonoid Compounds of Derris robusta (Roxb. ex DC.) Benth. to Supplant Remdesivir as Natural Therapeutic Remedy Against a Range of Coronaviruses

Letters in Applied NanoBioScience, 2023-12, Vol.12 (4), p.108

2023

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Design, synthesis of new anti-inflammatory agents with a pyrazole core: COX-1/COX-2 inhibition assays, anti-inflammatory, ulcerogenic, histopathological, molecular Modeling, and ADME studies

Journal of molecular structure, 2021-09, Vol.1240, p.130554, Article 130554

2021

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Design, spectral, antibacterial and in-silico studies of new thiosemicarbazones and semicarbazones derived from symmetrical chalcones

Journal of molecular structure, 2024-07, Vol.1307, p.138000, Article 138000

2024

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Synthesis, crystal structure and molecular docking study of new monastrol analogues as inhibitors of epidermal growth factor receptor tyrosine kinase

Journal of molecular structure, 2023-02, Vol.1274, p.134508, Article 134508

2023

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Structure-based virtual screening of new antitumor natural berberines: Bioactivity against pancreas cancer by HIF1 inhibition effect

Journal of molecular structure, 2023-12, Vol.1294, p.136508, Article 136508

2023

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Absorption, Metabolism, Distribution, and Excretion of Letermovir

Current drug metabolism, 2021-08, Vol.22 (10), p.784-794

2021

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Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Journal of molecular structure, 2022-11, Vol.1267, p.133552, Article 133552

2022

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Benzothiazole-[1,2,3]triazolo[5,1-a]isoindoles: Synthesis, anticancer activity, bioavailability and in silico studies against Gama-Tubulin protein

Journal of molecular structure, 2022-02, Vol.1250, p.131722, Article 131722

2022

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Imidazole derivatives as novel and potent antifungal agents: Synthesis, biological evaluation, molecular docking study, molecular dynamic simulation and ADME prediction

Journal of molecular structure, 2024-04, Vol.1302, p.137447, Article 137447

2024

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Novel pyrazole-oxadiazole hybrids possessing methanesulphonyl pharmacophore with good gastric safety profile: Design, synthesis, cyclooxygenase inhibition, anti-inflammatory activity and histopathological studies

Journal of molecular structure, 2022-10, Vol.1266, p.133529, Article 133529

2022

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Synthesis, Antimicrobial Screening and ADME Investigations of Novel Bi-Heterocycles containing Benzopyrones with Pyrazolone

Asian journal of chemistry, 2023-12, Vol.36 (1), p.184-188

2023

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Synthesis and characterization of quinoxaline-based rhenium(I) organometallic compounds: Biological and computational applications

Journal of molecular structure, 2024-04, Vol.1302, p.137477, Article 137477

2024

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Synthetic approach toward spiro quinoxaline-β-lactam based heterocyclic compounds: Spectral characterization, SAR, pharmacokinetic and biomolecular interaction studies

Journal of biomolecular structure & dynamics, 2023-08, Vol.41 (12), p.5382-5398

2023

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Novel azo metal chelates of 3-aminophthalhydrazide derivative: Structural investigation, evaluation of DNA cleavage, anticancer and molecular docking studies

Inorganic chemistry communications, 2023-12, Vol.158, p.111535, Article 111535

2023

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Parsing p-tolyloxy-1,3,4-oxadiazolepropanamides as 15-lipoxygenase inhibitors prop up by in vitro and in silico profiling including structure determination

Journal of molecular structure, 2023-03, Vol.1275, p.134664, Article 134664

2023

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Design, synthesis, and biological evaluation of novel quinoline derivatives as small molecule mutant EGFR inhibitors targeting resistance in NSCLC: In vitro screening and ADME predictions

European journal of medicinal chemistry, 2023-01, Vol.245 (Pt 1), p.114889-114889, Article 114889

2023

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Polyethylene glycol mediated, novel, one-pot three-component synthesis of benzimidazolyl-thiazoles as potent α-glucosidase inhibitors: Design, synthesis, molecular modelling, ADME studies

Journal of molecular structure, 2023-12, Vol.1293, p.136129, Article 136129

2023

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Combined study of docking and molecular dynamics against DNV-3 SN1 protein by bixinoids

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (10), p.4549-4559

2023

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Eaton's reagent is an alternative of PPA: Solvent free synthesis, molecular docking and ADME studies of new angular and linear carbazole based naphtho naphthyridines

Tetrahedron, 2023-04, Vol.135, p.133320, Article 133320

2023

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Exploring STAT3 stimulatory potential of novel wound healing molecules by virtual screening and molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2023-11, Vol.41 (17), p.8292-8306

2023

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Novel fluorinated pyrazolo[1,5-a]pyrimidines: In a way from synthesis and docking studies to biological evaluation

Journal of molecular structure, 2022-06, Vol.1257, p.132590, Article 132590

2022

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Identification of novel anti-tuberculosis agent: An in silico investigation

Indian journal of tuberculosis, 2022-10, Vol.69 (4), p.503-522

2022

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Design, synthesis, molecular modelling, ADME prediction and anti-hyperglycemic evaluation of new pyrazole-triazolopyrimidine hybrids as potent α-glucosidase inhibitors

Bioorganic chemistry, 2019-12, Vol.93, p.103307, Article 103307

2019

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Using innovative tools for

Bioanalysis, 2023-02, Vol.15 (3), p.149-159

2023

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In Silico Molecular Docking, Synthesis and Preliminary Evaluation of Antibacterial Activity of Levofloxacin Carboxamides with Certain Amino Acids

Al Mustansiriyah Journal of Pharmaceutical Sciences, 2023-02, Vol.23 (1), p.22-32

2023

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Comprehensive In silico Investigation Validates Two Flavonoid Compounds of Derris robusta (Roxb. ex DC.) Benth. to Supplant Remdesivir as Natural Therapeutic Remedy Against a Range of Coronaviruses

Design, synthesis of new anti-inflammatory agents with a pyrazole core: COX-1/COX-2 inhibition assays, anti-inflammatory, ulcerogenic, histopathological, molecular Modeling, and ADME studies

Design, spectral, antibacterial and in-silico studies of new thiosemicarbazones and semicarbazones derived from symmetrical chalcones

Synthesis, crystal structure and molecular docking study of new monastrol analogues as inhibitors of epidermal growth factor receptor tyrosine kinase

Structure-based virtual screening of new antitumor natural berberines: Bioactivity against pancreas cancer by HIF1 inhibition effect

Absorption, Metabolism, Distribution, and Excretion of Letermovir

Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Benzothiazole-[1,2,3]triazolo[5,1-a]isoindoles: Synthesis, anticancer activity, bioavailability and in silico studies against Gama-Tubulin protein

Imidazole derivatives as novel and potent antifungal agents: Synthesis, biological evaluation, molecular docking study, molecular dynamic simulation and ADME prediction

Novel pyrazole-oxadiazole hybrids possessing methanesulphonyl pharmacophore with good gastric safety profile: Design, synthesis, cyclooxygenase inhibition, anti-inflammatory activity and histopathological studies

Synthesis, Antimicrobial Screening and ADME Investigations of Novel Bi-Heterocycles containing Benzopyrones with Pyrazolone

Synthesis and characterization of quinoxaline-based rhenium(I) organometallic compounds: Biological and computational applications

Synthetic approach toward spiro quinoxaline-β-lactam based heterocyclic compounds: Spectral characterization, SAR, pharmacokinetic and biomolecular interaction studies

Novel azo metal chelates of 3-aminophthalhydrazide derivative: Structural investigation, evaluation of DNA cleavage, anticancer and molecular docking studies

Parsing p-tolyloxy-1,3,4-oxadiazolepropanamides as 15-lipoxygenase inhibitors prop up by in vitro and in silico profiling including structure determination

Design, synthesis, and biological evaluation of novel quinoline derivatives as small molecule mutant EGFR inhibitors targeting resistance in NSCLC: In vitro screening and ADME predictions

Polyethylene glycol mediated, novel, one-pot three-component synthesis of benzimidazolyl-thiazoles as potent α-glucosidase inhibitors: Design, synthesis, molecular modelling, ADME studies

Combined study of docking and molecular dynamics against DNV-3 SN1 protein by bixinoids

Eaton's reagent is an alternative of PPA: Solvent free synthesis, molecular docking and ADME studies of new angular and linear carbazole based naphtho naphthyridines

Exploring STAT3 stimulatory potential of novel wound healing molecules by virtual screening and molecular dynamics simulations

Novel fluorinated pyrazolo[1,5-a]pyrimidines: In a way from synthesis and docking studies to biological evaluation

Identification of novel anti-tuberculosis agent: An in silico investigation

Design, synthesis, molecular modelling, ADME prediction and anti-hyperglycemic evaluation of new pyrazole-triazolopyrimidine hybrids as potent α-glucosidase inhibitors

Using innovative tools for

In Silico Molecular Docking, Synthesis and Preliminary Evaluation of Antibacterial Activity of Levofloxacin Carboxamides with Certain Amino Acids

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