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Active and allosteric site binding MM-QM studies of Methylidene tetracyclo derivative in PCSK9 protein intended to make a safe antilipidemic agent

Journal of biomolecular structure & dynamics, 2023-07, Vol.ahead-of-print (ahead-of-print), p.1-10

2023

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Searching Anti-Zika Virus Activity in 1H-1,2,3-Triazole Based Compounds

Molecules (Basel, Switzerland), 2021-09, Vol.26 (19), p.5869

2021

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Integrated Computational Approaches for Drug Design Targeting Cruzipain

International journal of molecular sciences, 2024-04, Vol.25 (7), p.3747

2024

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Multi-targeting approach for nsp3, nsp9, nsp12 and nsp15 proteins of SARS-CoV-2 by Diosmin as illustrated by molecular docking and molecular dynamics simulation methodologies

Methods (San Diego, Calif.), 2021-11, Vol.195, p.44-56

2021

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Novel Bacterial Topoisomerase Inhibitors Exploit Asp83 and the Intrinsic Flexibility of the DNA Gyrase Binding Site

International journal of molecular sciences, 2018-02, Vol.19 (2), p.453

2018

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In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (20), p.10437-10453

2022

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In silico approach towards polyphenols as targeting glucosamine-6-phosphate synthase for Candida albicans

Journal of biomolecular structure & dynamics, 2023-12, Vol.ahead-of-print (ahead-of-print), p.1-17

2023

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Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2

Journal of biomolecular structure & dynamics, 2021-06, Vol.39 (9), p.3387-3395

2021

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Structure-Based In Silico Approaches Reveal IRESSA as a Multitargeted Breast Cancer Regulatory, Signalling, and Receptor Protein Inhibitor

Pharmaceuticals (Basel, Switzerland), 2024-02, Vol.17 (2), p.208

2024

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Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations

Computers in biology and medicine, 2022-01, Vol.140, p.105084-105084, Article 105084

2022

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Unravelling the Design and Mechanism: Potential of Substituted Quinolines as PASTA subunit 4 Inhibitors for Antimicrobial Activity

ChemistrySelect (Weinheim), 2024-04, Vol.9 (16), p.n/a

2024

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25 (S)-Hydroxycholesterol acts as a possible dual enzymatic inhibitor of SARS-CoV-2 Mpro and RdRp-: an insight from molecular docking and dynamics simulation approaches

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (10), p.4744-4755

2023

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Structure-based screening combined with computational and biochemical analyses identified the inhibitor targeting the binding of DNA Ligase 1 to UHRF1

Bioorganic & medicinal chemistry, 2021-12, Vol.52, p.116500-116500, Article 116500

2021

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Do biological activities of selective histone deacetylase 6 (HDAC6) inhibitors rely on the modification of cap group?

Journal of molecular recognition, 2022-12, Vol.35 (12), p.e2988-n/a

2022

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In silico modelling of ciprofloxacin specific aptamer for the development of high-performance biosensor

Journal of molecular graphics & modelling, 2024-05, Vol.130, p.108787-108787, Article 108787

2024

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Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2

Journal of biomolecular structure & dynamics, 2021-11, Vol.39 (16), p.6281-6289

2021

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In Silico Discovery of Small-Molecule Inhibitors Targeting SARS-CoV-2 Main Protease

Molecules (Basel, Switzerland), 2023-07, Vol.28 (14), p.5320

2023

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Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin

Journal of biomolecular structure & dynamics, 2020-12, Vol.40 (11), p.4987-4999

2020

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Development of novel thiazole-based hybrids as DNA gyrase inhibitors: design, synthesis, in silico and in vitro antibacterial evaluation

Journal of the Iranian Chemical Society, 2024, Vol.21 (6), p.1531-1545

2024

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Probing the binding nature and stability of highly transmissible mutated variant alpha to omicron of SARS‐CoV‐2 RBD with ACE2 via molecular dynamics simulation

Journal of cellular biochemistry, 2023-08, Vol.124 (8), p.1115-1134

2023

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Identification of common genes in obesity and cancer through network interaction and targeting those genes by virtual screening approach

Journal of biomolecular structure & dynamics, 2023-02, Vol.41 (3), p.1109-1127

2023

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Investigation of sphingosine kinase 1 inhibitory potential of cinchonine and colcemid targeting anticancer therapy

Journal of biomolecular structure & dynamics, 2022-09, Vol.40 (14), p.6350-6362

2022

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In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)

Journal of molecular modeling, 2018-09, Vol.24 (9), p.232-18, Article 232

2018

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Fisetin 8-C-glucoside as entry inhibitor in SARS CoV-2 infection: molecular modelling study

Journal of biomolecular structure & dynamics, 2022-07, Vol.40 (11), p.5128-5137

2022

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Benzimidazole and piperidine containing novel 1,2,3‐triazole hybrids as anti‐infective agents: Design, synthesis, in silico and in vitro antimicrobial efficacy

Journal of biochemical and molecular toxicology, 2024-01, Vol.38 (1), p.e23526-n/a

2024

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Active and allosteric site binding MM-QM studies of Methylidene tetracyclo derivative in PCSK9 protein intended to make a safe antilipidemic agent

Searching Anti-Zika Virus Activity in 1H-1,2,3-Triazole Based Compounds

Integrated Computational Approaches for Drug Design Targeting Cruzipain

Multi-targeting approach for nsp3, nsp9, nsp12 and nsp15 proteins of SARS-CoV-2 by Diosmin as illustrated by molecular docking and molecular dynamics simulation methodologies

Novel Bacterial Topoisomerase Inhibitors Exploit Asp83 and the Intrinsic Flexibility of the DNA Gyrase Binding Site

In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2

In silico approach towards polyphenols as targeting glucosamine-6-phosphate synthase for Candida albicans

Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2

Structure-Based In Silico Approaches Reveal IRESSA as a Multitargeted Breast Cancer Regulatory, Signalling, and Receptor Protein Inhibitor

Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations

Unravelling the Design and Mechanism: Potential of Substituted Quinolines as PASTA subunit 4 Inhibitors for Antimicrobial Activity

25 (S)-Hydroxycholesterol acts as a possible dual enzymatic inhibitor of SARS-CoV-2 Mpro and RdRp-: an insight from molecular docking and dynamics simulation approaches

Structure-based screening combined with computational and biochemical analyses identified the inhibitor targeting the binding of DNA Ligase 1 to UHRF1

Do biological activities of selective histone deacetylase 6 (HDAC6) inhibitors rely on the modification of cap group?

In silico modelling of ciprofloxacin specific aptamer for the development of high-performance biosensor

Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2

In Silico Discovery of Small-Molecule Inhibitors Targeting SARS-CoV-2 Main Protease

Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin

Development of novel thiazole-based hybrids as DNA gyrase inhibitors: design, synthesis, in silico and in vitro antibacterial evaluation

Probing the binding nature and stability of highly transmissible mutated variant alpha to omicron of SARS‐CoV‐2 RBD with ACE2 via molecular dynamics simulation

Identification of common genes in obesity and cancer through network interaction and targeting those genes by virtual screening approach

Investigation of sphingosine kinase 1 inhibitory potential of cinchonine and colcemid targeting anticancer therapy

In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)

Fisetin 8-C-glucoside as entry inhibitor in SARS CoV-2 infection: molecular modelling study

Benzimidazole and piperidine containing novel 1,2,3‐triazole hybrids as anti‐infective agents: Design, synthesis, in silico and in vitro antimicrobial efficacy

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