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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 21
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Research Articles

Molecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcusaureus

Abhishek Kumar Vermaa Department of Life Sciences, Faculty of Science and Technology, Mewar University, Gangrar, Rajasthan, IndiaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0001-5380-0026
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Sk. Faisal Ahmedb Department of Biotechnology and Genetic Engineering, Noakhali Science and Technology University, Noakhali, BangladeshORCID Iconhttps://orcid.org/0000-0001-9299-1240
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Md. Shahadat Hossainb Department of Biotechnology and Genetic Engineering, Noakhali Science and Technology University, Noakhali, BangladeshORCID Iconhttps://orcid.org/0000-0003-1724-1823
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Ali Asger Bhojiyac Faculty of Agriculture and Veterinary Sciences, Mewar University, Gangrar, Rajasthan, IndiaORCID Iconhttps://orcid.org/0000-0003-2869-4342
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Ankita Mathura Department of Life Sciences, Faculty of Science and Technology, Mewar University, Gangrar, Rajasthan, IndiaORCID Iconhttps://orcid.org/0000-0003-3685-8191
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Sudhir K. Upadhyayd Department of Environmental Sciences, V.B.S. Purvanchal University, Jaunpur, Uttar Pradesh, IndiaORCID Iconhttps://orcid.org/0000-0002-2228-8063
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Abhishek K. Srivastavae Department of Biotechnology, M.H.P.G. College, Jaunpur, Uttar Pradesh, IndiaORCID Iconhttps://orcid.org/0000-0001-6445-7278
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Naveen Kumar Vishvakarmaf Department of Biotechnology, Guru Ghasidas Vishwavidyalaya, Bilaspur, Chhattisgarh, IndiaORCID Iconhttps://orcid.org/0000-0002-4691-8015
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Mayadhar Barika Department of Life Sciences, Faculty of Science and Technology, Mewar University, Gangrar, Rajasthan, India;g Research Section, Mewar University, Gangrar, Rajasthan, IndiaORCID Iconhttps://orcid.org/0000-0002-4923-1681
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Md. Mizanur Rahamanh Department of Microbiology, University of Dhaka, Dhaka, BangladeshORCID Iconhttps://orcid.org/0000-0001-6939-0500
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Newaz Mohammed Bahaduri Department of Applied Chemistry and Chemical Engineering, Noakhali Science and Technology University, Noakhali, BangladeshORCID Iconhttps://orcid.org/0000-0001-9704-0620
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Pages 10561-10577 | Received 04 Feb 2021, Accepted 14 Jun 2021, Published online: 09 Jul 2021

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Jamiu Olaseni Aribisala, Kehinde Idowu, Talent Raymond Makhanya & Saheed Sabiu. (2023) Cheminformatics identification of phenolics as modulators of key penicillin−binding proteins of Escherichia coli towards interventive antibacterial therapy. Molecular Simulation 49:13-14, pages 1324-1340.
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Adedayo Ayodeji Lanrewaju, Abimbola Motunrayo Enitan-Folami, Martin M. Nyaga, Saheed Sabiu & Feroz Mahomed Swalaha. (2023) Metabolites profiling and cheminformatics bioprospection of selected medicinal plants against the main protease and RNA-dependent RNA polymerase of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-21.
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Abhishek Kumar Verma, Md. Shahadat Hossain, SK. Faisal Ahmed, Nasir Hussain, Mohammad Ashid, Sudhir K. Upadhyay, Naveen Kumar Vishvakarma, Ali Asger Bhojiya & Sandeep Kumar Srivastava. (2023) “In silico identification of ethoxy phthalimide pyrazole derivatives as IL-17A and IL-18 targeted gouty arthritis agents”. Journal of Biomolecular Structure and Dynamics 41:10, pages 4681-4695.
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Van Ngo Thai Bich, Tan Khanh Nguyen, Thao Dao Thi Thu, Linh Thuy Thi Tran, Sa Vo Duong Nguyen, Ho Le Han, Long-Hung Dinh Pham, Trung Hoang Thanh, Van Hoa Duong, Tuan Anh Trieu, Manh Hung Tran & Phu Tran Vinh Pham. (2023) Investigating the antibacterial mechanism of Ampelopsis cantoniensis extracts against methicillin-resistant Staphylococcus aureus via in vitro and in silico analysis. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Abhishek Kumar Verma, Sk. Faisal Ahmed, Md.Shahadat Hossain, Ali Asger Bhojiya, Sudhir K. Upadhyay, Abhishek K. Srivastava, Nripendra Singh, Harina Harina, Md. Mizanur Rahaman & Newaz Mohammed Bahadur. (2022) Unlocking SGK1 inhibitor potential of bis-[1-N,7-N, pyrazolo tetraethoxyphthalimido{-4-(3,5-Dimethyl-4-(spiro-3-methylpyazolo)-1,7-dihydro-1H-dipyrazolo[3,4-b;4',3'-e]pyridin-8-yl)}]p-disubstituted phenyl compounds: a computational study. Journal of Biomolecular Structure and Dynamics 40:24, pages 13412-13431.
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Adedayo Ayodeji Lanrewaju, Abimbola Motunrayo Enitan-Folami, Martin M. Nyaga, Saheed Sabiu & Feroz Mahomed Swalaha. Cheminformatics bioprospection of selected medicinal plants metabolites against trypsin cleaved VP4 (spike protein) of rotavirus A. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-20.
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Articles from other publishers (6)

Ramona Iseppi, Carla Condò & Patrizia Messi. (2023) Synergistic Inhibition of Methicillin-Resistant Staphylococcus aureus (MRSA) by Melaleuca alternifolia Chell (Tea Tree) and Eucalyptus globulus Labill. Essential Oils in Association with Oxacillin. Antibiotics 12:5, pages 846.
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Jamiu Olaseni Aribisala, Christiana Eleojo Aruwa, Taofik Olatunde Uthman, Ismaila Olanrewaju Nurain, Kehinde Idowu & Saheed Sabiu. (2022) Cheminformatics Bioprospection of Broad Spectrum Plant Secondary Metabolites Targeting the Spike Proteins of Omicron Variant and Wild-Type SARS-CoV-2. Metabolites 12:10, pages 982.
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Kevin Schindler, Youri Cortat, Miroslava Nedyalkova, Aurelien Crochet, Marco Lattuada, Aleksandar Pavic & Fabio Zobi. (2022) Antimicrobial Activity of Rhenium Di- and Tricarbonyl Diimine Complexes: Insights on Membrane-Bound S. aureus Protein Binding. Pharmaceuticals 15:9, pages 1107.
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Jamiu Olaseni Aribisala & Saheed Sabiu. (2022) Cheminformatics Identification of Phenolics as Modulators of Penicillin-Binding Protein 2a of Staphylococcus aureus: A Structure–Activity-Relationship-Based Study. Pharmaceutics 14:9, pages 1818.
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Abhishek Kumar Verma, Aarfah Majid, Md. Shahadat Hossain, SK. Faisal Ahmed, Mohammad Ashid, Ali Asger Bhojiya, Sudhir K. Upadhyay, Naveen Kumar Vishvakarma & Mudassir Alam. (2022) Identification of 1, 2, 4-Triazine and Its Derivatives Against Lanosterol 14-Demethylase (CYP51) Property of Candida albicans: Influence on the Development of New Antifungal Therapeutic Strategies. Frontiers in Medical Technology 4.
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Jamiu Olaseni Aribisala, Sonto Nkosi, Kehinde Idowu, Ismaila Olanrewaju Nurain, Gaositwe Melvin Makolomakwa, Francis O. Shode & Saheed Sabiu. (2021) Astaxanthin-Mediated Bacterial Lethality: Evidence from Oxidative Stress Contribution and Molecular Dynamics Simulation. Oxidative Medicine and Cellular Longevity 2021, pages 1-24.
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