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Journal Articles

Exploring the therapeutic potential of stigmasterol against Klebsiella pneumoniae: A computational and structural biology study

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K. Harish, D. Jenila Rani
Journal: AIP Conference Proceedings
AIP Conf. Proc. 3270, 020173 (2025)
https://doi.org/10.1063/5.0261573
Published: April 2025
View articletitled, Exploring the therapeutic potential of stigmasterol against Klebsiella pneumoniae: A computational and structural biology study
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Journal Articles

Comparing the insulin mimetic activity of rutin trihydrate and metformin by using computational tools for antidiabetic assessment

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R. Tejaswini, I. Praveen Kumar
Journal: AIP Conference Proceedings
AIP Conf. Proc. 3252, 020143 (2025)
https://doi.org/10.1063/5.0258683
Published: March 2025
View articletitled, Comparing the insulin mimetic activity of rutin trihydrate and metformin by using computational tools for antidiabetic assessment
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Journal Articles

In silico screening of inhibitors for PLK1 from natural sources using SwissDock software for colorectal carcinoma

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T. Nivetha, M. Monisha, Gokul Paramasivam
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2822, 020173 (2023)
https://doi.org/10.1063/5.0177042
Published: November 2023
View articletitled, In silico screening of inhibitors for PLK1 from natural sources using SwissDock software for colorectal carcinoma
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Journal Articles

Anti-breast cancer activities from the sea fan (Gorgonia mariae): Pharmacophore screening and in-silico molecular docking study

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Faruk Jayanto Kelutur
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2958, 020002 (2023)
https://doi.org/10.1063/5.0174619
Published: October 2023
View articletitled, Anti-breast cancer activities from the sea fan (Gorgonia mariae): Pharmacophore screening and in-silico molecular docking study
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Journal Articles

Construction of a complete human glucose-6-phosphate dehydrogenase dimer structure bound to glucose-6-phosphate and nicotinamide adenine dinucleotide phosphate cofactors using molecular docking approach

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Maysaa Alakbaree, Sayazwani Amran, Mohd Shamsir, Haron Ahmed, Muaawia Hamza, Mona Alonazi, Arjumand Warsy, Nurriza Ab Latif
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2394, 030006 (2022)
https://doi.org/10.1063/5.0121720
Published: November 2022
View articletitled, Construction of a complete human glucose-6-phosphate dehydrogenase dimer structure bound to glucose-6-phosphate and nicotinamide adenine dinucleotide phosphate cofactors using molecular docking approach
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Journal Articles

Molecular docking analysis of Leucaena leucocephala and Trigonella foenum-graecum chemical constituents on antidiabetic macromolecular targets and prediction of the pharmacokinetic profiles

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V. Nurmaylindha, G. P. Widodo, R. Herowati
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2243, 020015 (2020)
https://doi.org/10.1063/5.0006279
Published: June 2020
View articletitled, Molecular docking analysis of Leucaena leucocephala and Trigonella foenum-graecum chemical constituents on antidiabetic macromolecular targets and prediction of the pharmacokinetic profiles
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Journal Articles

Studying Chemical Reactions with Molecular Mechanics

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Markus Meuwly
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1108, 139–150 (2009)
https://doi.org/10.1063/1.3117121
Published: March 2009
View articletitled, Studying Chemical Reactions with Molecular Mechanics
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