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Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Colloids and surfaces. A, Physicochemical and engineering aspects, 2022-04, Vol.638, p.128311, Article 128311

2022

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Strategies for designing proteolysis targeting chimaeras (PROTACs)

Medicinal research reviews, 2022-05, Vol.42 (3), p.1280-1342

2022

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Synthesis of a versatile Schiff base 4-((2-hydroxy-3,5-diiodobenzylidene)amino) benzenesulfonamide from 3,5-diiodosalicylaldehyde and sulfanilamide, structure, electronic properties, biological activity prediction and experimental antimicrobial properties

Journal of molecular structure, 2022-02, Vol.1250, p.131700, Article 131700

2022

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Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies

Journal of molecular structure, 2022-02, Vol.1250, p.131762, Article 131762

2022

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Croton's therapeutic promise: A review of its phytochemistry and critical computational ADME/Tox analysis

South African journal of botany, 2024-08, Vol.171, p.648-672

2024

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DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)

Crystal research and technology (1979), 2024-05, Vol.59 (5), p.n/a

2024

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BDDCS, the Rule of 5 and drugability

Advanced drug delivery reviews, 2016-06, Vol.101, p.89-98

2016

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Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide from pyridine-4-carboxaldehyde and sulfadiazine

Journal of molecular structure, 2021-10, Vol.1241, p.130544, Article 130544

2021

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Phytochemistry of plants in the genus Vepris: A review and in silico analysis of their ADMET properties

South African journal of botany, 2023-06, Vol.157, p.106-114

2023

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Integrated bioinformatics–cheminformatics approach toward locating pseudo‐potential antiviral marine alkaloids against SARS‐CoV‐2‐Mpro

Proteins, structure, function, and bioinformatics, 2022-09, Vol.90 (9), p.1617-1633

2022

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One-pot synthesis, NMR, quantum chemical approach, molecular docking studies, drug-likeness and in-silico ADMET prediction of novel 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(furan-2-yl)-4,5-diphenyl-1H-imidazole derivatives

Journal of molecular structure, 2023-02, Vol.1273, p.134314, Article 134314

2023

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Seven metal-based bi-dentate NO azocoumarine complexes: Synthesis, physicochemical properties, DFT calculations, drug-likeness, in vitro antimicrobial screening and molecular docking analysis

Inorganica Chimica Acta, 2022-09, Vol.539, p.121043, Article 121043

2022

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Herbal compounds for rheumatoid arthritis: Literatures review and cheminformatics prediction

Phytotherapy research, 2020-01, Vol.34 (1), p.51-66

2020

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Design, synthesis, anticancer activity and molecular docking of novel 1H-benzo[d]imidazole derivatives as potential EGFR inhibitors

Journal of molecular structure, 2023-12, Vol.1294, p.136341, Article 136341

2023

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PTSA-induced synthesis

Future medicinal chemistry, 2024-04

2024

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Synthesis, spectral and quantum mechanical studies and molecular docking studies of Schiff base (E)2-hydroxy-5-(((4-(N-pyrimidin-2-yl)sulfamoyl)phenyl)imino)methyl benzoic acid from 5-formyl salicylic acid and sulfadiazine

Journal of the Indian Chemical Society, 2021-10, Vol.98 (10), p.100144, Article 100144

2021

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HPLC-MS/MS analysis, antioxidant and α-amylase inhibitory activities of the endemic plant Ferula tunetana using in vitro and in silico methods

Process biochemistry (1991), 2023-06, Vol.129, p.230-240

2023

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Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study

Journal of biomolecular structure & dynamics, 2022, Vol.40 (1), p.190-203

2022

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Microwave‐induced one‐pot synthesis of 3‐imidazolyl indole clubbed 1,2,3‐triazole hybrids as antiproliferative agents and density functional theory study

Archiv der Pharmazie (Weinheim), 2024-03, Vol.357 (3), p.e2300632-n/a

2024

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Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking

Journal of molecular structure, 2025-01, Vol.1319, p.139540, Article 139540

2025

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In silico drug discovery of Acetylcholinesterase and Butyrylcholinesterase enzymes inhibitors based on Quantitative Structure-Activity Relationship (QSAR) and drug-likeness evaluation

Journal of molecular structure, 2021-04, Vol.1229, p.129845, Article 129845

2021

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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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Spectroscopic (FT-IR, FT-Raman) investigation, topological (QTAIM, RDG, ELF) analysis, drug-likeness and anti-inflammatory activity study on 2-methylaminobenzoic acid alkaloid

Journal of molecular structure, 2023-02, Vol.1273, p.134261, Article 134261

2023

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Evaluation of drug-likeness and ADME properties of sunscreens and preservatives using reversed-phase thin layer chromatographic retention data and calculated descriptors

Journal of pharmaceutical and biomedical analysis, 2021-07, Vol.201, p.114126-114126, Article 114126

Sobańska, Anna W.

2021

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Flavone-based hydrazones as new tyrosinase inhibitors: Synthetic imines with emerging biological potential, SAR, molecular docking and drug-likeness studies

Journal of molecular structure, 2022-03, Vol.1251, p.131933, Article 131933

2022

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Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Strategies for designing proteolysis targeting chimaeras (PROTACs)

Synthesis of a versatile Schiff base 4-((2-hydroxy-3,5-diiodobenzylidene)amino) benzenesulfonamide from 3,5-diiodosalicylaldehyde and sulfanilamide, structure, electronic properties, biological activity prediction and experimental antimicrobial properties

Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies

Croton's therapeutic promise: A review of its phytochemistry and critical computational ADME/Tox analysis

DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)

BDDCS, the Rule of 5 and drugability

Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide from pyridine-4-carboxaldehyde and sulfadiazine

Phytochemistry of plants in the genus Vepris: A review and in silico analysis of their ADMET properties

Integrated bioinformatics–cheminformatics approach toward locating pseudo‐potential antiviral marine alkaloids against SARS‐CoV‐2‐Mpro

One-pot synthesis, NMR, quantum chemical approach, molecular docking studies, drug-likeness and in-silico ADMET prediction of novel 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(furan-2-yl)-4,5-diphenyl-1H-imidazole derivatives

Seven metal-based bi-dentate NO azocoumarine complexes: Synthesis, physicochemical properties, DFT calculations, drug-likeness, in vitro antimicrobial screening and molecular docking analysis

Herbal compounds for rheumatoid arthritis: Literatures review and cheminformatics prediction

Design, synthesis, anticancer activity and molecular docking of novel 1H-benzo[d]imidazole derivatives as potential EGFR inhibitors

PTSA-induced synthesis

Synthesis, spectral and quantum mechanical studies and molecular docking studies of Schiff base (E)2-hydroxy-5-(((4-(N-pyrimidin-2-yl)sulfamoyl)phenyl)imino)methyl benzoic acid from 5-formyl salicylic acid and sulfadiazine

HPLC-MS/MS analysis, antioxidant and α-amylase inhibitory activities of the endemic plant Ferula tunetana using in vitro and in silico methods

Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study

Microwave‐induced one‐pot synthesis of 3‐imidazolyl indole clubbed 1,2,3‐triazole hybrids as antiproliferative agents and density functional theory study

Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking

In silico drug discovery of Acetylcholinesterase and Butyrylcholinesterase enzymes inhibitors based on Quantitative Structure-Activity Relationship (QSAR) and drug-likeness evaluation

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

Spectroscopic (FT-IR, FT-Raman) investigation, topological (QTAIM, RDG, ELF) analysis, drug-likeness and anti-inflammatory activity study on 2-methylaminobenzoic acid alkaloid

Evaluation of drug-likeness and ADME properties of sunscreens and preservatives using reversed-phase thin layer chromatographic retention data and calculated descriptors

Flavone-based hydrazones as new tyrosinase inhibitors: Synthetic imines with emerging biological potential, SAR, molecular docking and drug-likeness studies

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