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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 2
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Research Articles

Deciphering the interaction of puerarin with cancer macromolecules: An in silico investigation

Oluwafemi Adeleke Ojoa Phytomedicine, Natural Products, Drug and Biochemical Toxicology Group, Department of Biochemistry, Landmark University, Omu Aran, Kwara State, NigeriaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0001-9331-396X
ORCID Icon,
Raphael Taiwo Arulebab Department of Molecular and Cell Biology, Faculty of Science, University of Cape Town, Cape Town, South AfricaORCID Iconhttps://orcid.org/0000-0003-0879-344X
ORCID Icon,
Tayo Alex Adekiyac Wits Advanced Drug Delivery Platform Research Unit, Department of Pharmacy and Pharmacology, School of Therapeutic Science, Faculty of Health Sciences, University of the Witwatersrand, Parktown, South AfricaORCID Iconhttps://orcid.org/0000-0002-3382-9080
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Nicole Remaliah Samantha Sibuyid Department of Science and Innovation/Mintek Nanotechnology Innovation Centre, Biolabels Node, Department of Biotechnology, Faculty of Natural Sciences, University of the Western Cape, Bellville, South AfricaORCID Iconhttps://orcid.org/0000-0001-7175-5388
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Adebola Busola Ojoe Department of Biochemistry, Faculty of Sciences, Ekiti State University, Ado-Ekiti, NigeriaORCID Iconhttps://orcid.org/0000-0003-1421-3819
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Basiru Olaitan Ajiboyef Phytomedicine, Biochemical Toxicology and Biotechnology Research Laboratory, Department of Biochemistry, College of Sciences, Afe Babalola University, Ado-Ekiti, Ekiti State, NigeriaORCID Iconhttps://orcid.org/0000-0001-5982-2322
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Babatunji Emmanuel Oyinloyef Phytomedicine, Biochemical Toxicology and Biotechnology Research Laboratory, Department of Biochemistry, College of Sciences, Afe Babalola University, Ado-Ekiti, Ekiti State, Nigeria;g Biotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of Zululand, Richards Bay, South AfricaORCID Iconhttps://orcid.org/0000-0003-2165-7936
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Henry Ademola Adeolah Hair and Skin Research Laboratory, Division of Dermatology, Department of Medicine, Faculty of Health Sciences and Groote Schuur Hospital, University of Cape Town, Cape Town, South AfricaORCID Iconhttps://orcid.org/0000-0003-2896-0583
ORCID Icon &
Adewale Oluwaseun Fadakad Department of Science and Innovation/Mintek Nanotechnology Innovation Centre, Biolabels Node, Department of Biotechnology, Faculty of Natural Sciences, University of the Western Cape, Bellville, South AfricaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-3952-2098
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Pages 848-859 | Received 05 Aug 2020, Accepted 31 Aug 2020, Published online: 14 Sep 2020

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Razia Sultana, Asghar Ali, Charmy Twala, Rabiya Mehandi, Manish Rana, Daraksha Yameen, Mohammad Abid & Rahisuddin. (2023) Synthesis, spectral characterization of pyrazole derived Schiff base analogs: molecular dynamic simulation, antibacterial and DNA binding studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-28.
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Tayo A. Adekiya, Raphael Taiwo Aruleba, Ashwil Klein & Adewale O. Fadaka. (2022) In silico inhibition of SGTP4 as a therapeutic target for the treatment of schistosomiasis. Journal of Biomolecular Structure and Dynamics 40:8, pages 3697-3705.
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Adewale Oluwaseun Fadaka, Raphael Taiwo Aruleba, Nicole Remaliah Samantha Sibuyi, Ashwil Klein, Abram Madimabe Madiehe & Mervin Meyer. (2022) Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach. Journal of Biomolecular Structure and Dynamics 40:8, pages 3416-3427.
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Articles from other publishers (10)

Sunday Amos Onikanni, Bashir Lawal, Adewale Oluwaseun Fadaka, Oluwafemi Bakare, Ezekiel Adewole, Muhammad Taher, Junaidi Khotib, Deny Susanti, Babatunji Emmanuel Oyinloye, Basiru Olaitan Ajiboye, Oluwafemi Adeleke Ojo & Nicole Remaliah Samantha Sibuyi. (2023) Computational and Preclinical Prediction of the Antimicrobial Properties of an Agent Isolated from Monodora myristica: A Novel DNA Gyrase Inhibitor. Molecules 28:4, pages 1593.
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Ayodeji Adedayo & Ayodeji Famuti. (2023) In-silico studies of Momordica charantia extracts as potential candidates against SARS-CoV-2 targeting human main protease enzyme (Mpro). Informatics in Medicine Unlocked 38, pages 101216.
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Adewale Oluwaseun Fadaka, Odunayo Anthonia Taiwo, Oluwatosin Adebisi Dosumu, Oluwafemi Paul Owolabi, Adebola Busola Ojo, Nicole Remaliah Samantha Sibuyi, Samee Ullah, Ashwil Klein, Abram Madimabe Madiehe, Mervin Meyer & Oluwafemi Adeleke Ojo. (2022) Computational prediction of potential drug-like compounds from Cannabis sativa leaf extracts targeted towards Alzheimer therapy. Journal of Molecular Liquids 360, pages 119393.
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Titilayo Omolara Johnson, Abayomi Emmanuel Adegboyega, Oluwafemi Adeleke Ojo, Amina Jega Yusuf, Opeyemi Iwaloye, Chinenye Jane Ugwah-Oguejiofor, Rita Onyekachukwu Asomadu, Ifeoma Felicia Chukwuma, Stephen Adakole Ejembi, Emmanuel Ike Ugwuja, Saqer S. Alotaibi, Sarah M. Albogami, Gaber El-Saber Batiha, Bodour S. Rajab & Carlos Adam Conte-Junior. (2022) A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment. Frontiers in Medicine 9.
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Ji-Won Noh, Hee-Kwon Yang, Min-Soo Jun & Byung-Cheol Lee. (2022) Puerarin Attenuates Obesity-Induced Inflammation and Dyslipidemia by Regulating Macrophages and TNF-Alpha in Obese Mice. Biomedicines 10:1, pages 175.
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Olalekan Olanrewaju Bakare, Adewale Oluwaseun Fadaka, Musa Oyebowale Akanbi, Kolajo Adedamola Akinyede, Ashwil Klein & Marshall Keyster. (2021) Evaluation of selected carotenoids of Lycopersicon esculentum variants as therapeutic targets for ‘Alzheimer’s disease: an in silico approach. BMC Molecular and Cell Biology 22:1.
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Adewale Oluwaseun Fadaka, Nicole Remaliah Samantha Sibuyi, Darius Riziki Martin, Mediline Goboza, Ashwil Klein, Abram Madimabe Madiehe & Mervin Meyer. (2021) Immunoinformatics design of a novel epitope-based vaccine candidate against dengue virus. Scientific Reports 11:1.
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Adewale Oluwaseun Fadaka, Nicole Remaliah Samantha Sibuyi, Darius Riziki Martin, Ashwil Klein, Abram Madiehe & Mervin Meyer. (2021) Development of Effective Therapeutic Molecule from Natural Sources against Coronavirus Protease. International Journal of Molecular Sciences 22:17, pages 9431.
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Raphael Taiwo Aruleba, Marius Belmondo Tincho, Ashley Pretorius & Abidemi Paul Kappo. (2021) In silico prediction of new antimicrobial peptides and proteins as druggable targets towards alternative anti-schistosomal therapy. Scientific African 12, pages e00804.
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 Oluwafemi Adeleke Ojo, Adebola Busola Ojo, Charles Okolie, Mary-Ann Chinyere Nwakama, Matthew Iyobhebhe, Ikponmwosa Owen Evbuomwan, Charles Obiora Nwonuma, Rotdelmwa Filibus Maimako, Abayomi Emmanuel Adegboyega, Odunayo Anthonia Taiwo, Khalaf F. Alsharif & Gaber El-Saber Batiha. (2021) Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer’s Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches. Molecules 26:7, pages 1996.
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