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A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor

Scientific reports, 2024-04, Vol.14 (1), p.7749-7749, Article 7749

2024

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Exploration of the photothermal role of curcumin-loaded targeted carbon nanotubes as a potential therapy for melanoma cancer

Scientific reports, 2024-05, Vol.14 (1), p.10117-10117, Article 10117

2024

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Efficient synthesis of 1,3-naphtoxazine derivatives using reusable magnetic catalyst (GO-Fe3O4–Ti(IV)): anticonvulsant evaluation and computational studies

BMC chemistry, 2022-06, Vol.16 (1), p.44-44, Article 44

2022

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Does trigonelline help skin tone? Molecular docking studies of trigonelline on the human tyrosinase, formulation, optimization, and characterization of an emulgel‐containing Trigonella foenum‐graecum L. fenugreek standardized hydroalcoholic extract

Journal of cosmetic dermatology, 2022-12, Vol.21 (12), p.7178-7193

2022

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De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations

Computers in biology and medicine, 2021-12, Vol.139, p.104967-104967, Article 104967

2021

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Falcaria vulgaris extract: A mixture of quorum sensing inhibitors for controlling Pectobacterium carotovorum subsp. carotovorum

Food microbiology, 2024-09, Vol.122, p.104535-104535, Article 104535

2024

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Structure-based virtual screening, molecular docking, molecular dynamics simulation and MM/PBSA calculations towards identification of steroidal and non-steroidal selective glucocorticoid receptor modulators

Journal of biomolecular structure & dynamics, 2023-11, Vol.41 (16), p.7640-7650

2023

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Exploring pH dependent delivery of 5-fluorouracil from functionalized multi-walled carbon nanotubes

Colloids and surfaces, B, Biointerfaces, 2021-09, Vol.205, p.111823-111823, Article 111823

2021

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Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst

Molecular diversity, 2022-12, Vol.26 (6), p.3129-3141

2022

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Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2

Materials chemistry and physics, 2022-01, Vol.276, p.125382-125382, Article 125382

2022

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Novel N‐substituted isatin‐ampyrone Schiff bases as a new class of antiproliferative agents: Design, synthesis, molecular modeling and in vitro cytotoxic activity

Journal of heterocyclic chemistry, 2022-07, Vol.59 (7), p.1144-1159

2022

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Potential inhibitors of the main protease of SARS-CoV-2 and modulators of arachidonic acid pathway: Non-steroidal anti-inflammatory drugs against COVID-19

Computers in biology and medicine, 2021-09, Vol.136, p.104686-104686, Article 104686

2021

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On the Solubility of Ferrocene in Nonaqueous Solvents

Journal of chemical and engineering data, 2016-01, Vol.61 (1), p.614-621

2016

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Novel 1,4 benzothiazine 3-one derivatives as anticonvulsant agents: Design, synthesis, biological evaluation and computational studies

Computational biology and chemistry, 2023-06, Vol.104, p.107870, Article 107870

2023

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PC-ANN assisted to the determination of Vanadium (IV) ion using an optical sensor based on immobilization of Eriochorome Cyanine R on a triacetylcellulose film

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-12, Vol.151, p.225-231

2015

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A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor

Exploration of the photothermal role of curcumin-loaded targeted carbon nanotubes as a potential therapy for melanoma cancer

Efficient synthesis of 1,3-naphtoxazine derivatives using reusable magnetic catalyst (GO-Fe3O4–Ti(IV)): anticonvulsant evaluation and computational studies

Does trigonelline help skin tone? Molecular docking studies of trigonelline on the human tyrosinase, formulation, optimization, and characterization of an emulgel‐containing Trigonella foenum‐graecum L. fenugreek standardized hydroalcoholic extract

De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations

Falcaria vulgaris extract: A mixture of quorum sensing inhibitors for controlling Pectobacterium carotovorum subsp. carotovorum

Structure-based virtual screening, molecular docking, molecular dynamics simulation and MM/PBSA calculations towards identification of steroidal and non-steroidal selective glucocorticoid receptor modulators

Exploring pH dependent delivery of 5-fluorouracil from functionalized multi-walled carbon nanotubes

Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst

Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2

Novel N‐substituted isatin‐ampyrone Schiff bases as a new class of antiproliferative agents: Design, synthesis, molecular modeling and in vitro cytotoxic activity

Potential inhibitors of the main protease of SARS-CoV-2 and modulators of arachidonic acid pathway: Non-steroidal anti-inflammatory drugs against COVID-19

On the Solubility of Ferrocene in Nonaqueous Solvents

Novel 1,4 benzothiazine 3-one derivatives as anticonvulsant agents: Design, synthesis, biological evaluation and computational studies

PC-ANN assisted to the determination of Vanadium (IV) ion using an optical sensor based on immobilization of Eriochorome Cyanine R on a triacetylcellulose film

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