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Computational studies of a series of 2-substituted phenyl-2-oxo-, 2-hydroxyl- and 2-acylloxyethylsulfonamides as potent anti-fungal agents

Heliyon, 2020-04, Vol.6 (4), p.e03724-e03724, Article e03724

2020

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QSAR modeling, molecular docking and ADMET/pharmacokinetic studies: a chemometrics approach to search for novel inhibitors of norepinephrine transporter as potent antipsychotic drugs

Journal of the Iranian Chemical Society, 2020-08, Vol.17 (8), p.1953-1966

2020

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Modelling PIP4K2A inhibitory activity of 1,7-naphthyridine analogues using machine learning and molecular docking studies

RSC advances, 2023-01, Vol.13 (6), p.342-3415

2023

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Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium

Journal of antibiotics, 2023-04, Vol.76 (4), p.211-224

2023

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Virtual screening, pharmacokinetic, and DFT studies of anticancer compounds as potential V600E-BRAF kinase inhibitors

Journal of Taibah University Medical Sciences, 2023-10, Vol.18 (5), p.933-946

2023

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QSAR, molecular docking, design, and pharmacokinetic analysis of 2-(4-fluorophenyl) imidazol-5-ones as anti-breast cancer drug compounds against MCF-7 cell line

Journal of bioenergetics and biomembranes, 2020-12, Vol.52 (6), p.475-494

2020

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Molecular docking study and structure‐based design of novel camptothecin analogues used as topoisomerase I inhibitor

Journal of the Chinese Chemical Society (Taipei), 2018-10, Vol.65 (10), p.1160-1178

2018

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Development and Validation of Predictive Quantitative Structure–Activity Relationship Models for Estrogenic Activities of Hydroxylated Polychlorinated Biphenyls

Environmental toxicology and chemistry, 2023-04, Vol.42 (4), p.823-834

2023

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Quantitative structure–activity relationship modeling of hydroxylated polychlorinated biphenyls as constitutive androstane receptor agonists

Structural chemistry, 2023-04, Vol.34 (2), p.477-490

2023

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In-silico studies of some oxadiazoles derivatives as anti-diabetic compounds

Journal of King Saud University. Science, 2020-01, Vol.32 (1), p.423-432

2020

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In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype

Beni-Suef University journal of basic and applied sciences, 2020-01, Vol.9 (1), p.1-12, Article 2

2020

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Computer modeling of some anti-breast cancer compounds

Structural chemistry, 2021-04, Vol.32 (2), p.679-687

2021

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Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions

Molecular simulation, 2024-10, Vol.50 (15), p.1274-1291

2024

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Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge

Journal of molecular modeling, 2021-02, Vol.27 (3), p.95-95, Article 95

2021

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Theoretical study on endocrine disrupting effects of polychlorinated dibenzo‐p‐dioxins using molecular docking simulation

Journal of applied toxicology, 2021-02, Vol.41 (2), p.233-246

2021

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New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties

Journal of Taibah University Medical Sciences, 2023-10, Vol.18 (5), p.1000-1010

2023

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In-silico activity prediction and docking studies of some 2, 9-disubstituted 8-phenylthio/phenylsulfinyl-9h-purine derivatives as Anti-proliferative agents

Heliyon, 2020-01, Vol.6 (1), p.e03158-e03158, Article e03158

2020

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Theoretical modeling for predicting the activities of some active compounds as potent inhibitors against Mycobacterium tuberculosis using GFA-MLR approach

Journal of King Saud University. Science, 2020-01, Vol.32 (1), p.575-586

2020

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Free radical scavenging mechanism of 1,3,4-oxadiazole derivatives: thermodynamics of O–H and N–H bond cleavage

Heliyon, 2020-03, Vol.6 (3), p.e03683-e03683, Article e03683

2020

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Molecular docking studies, drug-likeness and in-silico ADMET prediction of some novel β-Amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives as elevators of p53 protein levels

Scientific African, 2020-11, Vol.10, p.e00570, Article e00570

2020

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Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

PloS one, 2024-06, Vol.19 (6), p.e0302390

2024

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Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling

Journal of Egyptian National Cancer Institute, 2023-08, Vol.35 (1), p.24, Article 24

2023

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Computer aided design of novel antibiotic drug candidate against multidrug resistant strains of Salmonella typhi from pyridine-substituted coumarins

Beni-Suef University journal of basic and applied sciences, 2024-02, Vol.13 (1), p.15-15, Article 15

2024

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QSAR modelling and molecular docking studies for anti-cancer compounds against melanoma cell line SK-MEL-2

Heliyon, 2020-03, Vol.6 (3), p.e03640, Article e03640

2020

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A computational insight into endocrine disruption by polychlorinated biphenyls via non-covalent interactions with human nuclear receptors

Ecotoxicology and environmental safety, 2021-05, Vol.214, p.112086, Article 112086

2021

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Computational studies of a series of 2-substituted phenyl-2-oxo-, 2-hydroxyl- and 2-acylloxyethylsulfonamides as potent anti-fungal agents

QSAR modeling, molecular docking and ADMET/pharmacokinetic studies: a chemometrics approach to search for novel inhibitors of norepinephrine transporter as potent antipsychotic drugs

Modelling PIP4K2A inhibitory activity of 1,7-naphthyridine analogues using machine learning and molecular docking studies

Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium

Virtual screening, pharmacokinetic, and DFT studies of anticancer compounds as potential V600E-BRAF kinase inhibitors

QSAR, molecular docking, design, and pharmacokinetic analysis of 2-(4-fluorophenyl) imidazol-5-ones as anti-breast cancer drug compounds against MCF-7 cell line

Molecular docking study and structure‐based design of novel camptothecin analogues used as topoisomerase I inhibitor

Development and Validation of Predictive Quantitative Structure–Activity Relationship Models for Estrogenic Activities of Hydroxylated Polychlorinated Biphenyls

Quantitative structure–activity relationship modeling of hydroxylated polychlorinated biphenyls as constitutive androstane receptor agonists

In-silico studies of some oxadiazoles derivatives as anti-diabetic compounds

In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype

Computer modeling of some anti-breast cancer compounds

Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions

Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge

Theoretical study on endocrine disrupting effects of polychlorinated dibenzo‐p‐dioxins using molecular docking simulation

New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties

In-silico activity prediction and docking studies of some 2, 9-disubstituted 8-phenylthio/phenylsulfinyl-9h-purine derivatives as Anti-proliferative agents

Theoretical modeling for predicting the activities of some active compounds as potent inhibitors against Mycobacterium tuberculosis using GFA-MLR approach

Free radical scavenging mechanism of 1,3,4-oxadiazole derivatives: thermodynamics of O–H and N–H bond cleavage

Molecular docking studies, drug-likeness and in-silico ADMET prediction of some novel β-Amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives as elevators of p53 protein levels

Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling

Computer aided design of novel antibiotic drug candidate against multidrug resistant strains of Salmonella typhi from pyridine-substituted coumarins

QSAR modelling and molecular docking studies for anti-cancer compounds against melanoma cell line SK-MEL-2

A computational insight into endocrine disruption by polychlorinated biphenyls via non-covalent interactions with human nuclear receptors

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