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Journal of Biomolecular Structure and Dynamics Volume 42, 2024 - Issue 12
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Research Articles

Computational screening and MM/GBSA-based MD simulation studies reveal the high binding potential of FDA-approved drugs against Cutibacterium acnes sialidase

Akash Pratap Singha Infectious Disease Laboratory, Institute of Genomics and Integrative Biology (IGIB), New Delhi, India;b Academy of Innovative and Scientific Research (AcSIR), Ghaziabad, IndiaORCID Iconhttps://orcid.org/0000-0001-6629-4804View further author information
ORCID Icon,
Shaban Ahmadc Department of Computer Science, Jamia Millia Islamia, New Delhi, IndiaORCID Iconhttps://orcid.org/0000-0001-9832-2830View further author information
ORCID Icon,
Khalid Razac Department of Computer Science, Jamia Millia Islamia, New Delhi, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-3646-6828View further author information
ORCID Icon &
Hemant K. Gautama Infectious Disease Laboratory, Institute of Genomics and Integrative Biology (IGIB), New Delhi, India;b Academy of Innovative and Scientific Research (AcSIR), Ghaziabad, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-7979-3514View further author information
ORCID Icon
Pages 6245-6255 | Received 21 Mar 2023, Accepted 29 Jun 2023, Published online: 07 Aug 2023

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Mohammed Ageeli Hakami, Ali Hazazi, Mishal Olayan Alsulami & Ahad Amer Alsaiari. Mitoxantrone 2HCl’s adroit activity against cervical cancer replication and maintenance proteins: a multitargeted approach. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Hussam Murad & Misbahudin Rafeeq. Cheminformatics approach for identification of N-HyMenatPimeMelly as a novel potential ligand against RAS and renal chloride channel. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Articles from other publishers (6)

Mohammed Ali Alshehri, Saeed A. Asiri, Nawal Helmi, Hanadi M. Baeissa, Abdullah Hamadi, Abdulrahman Alzahrani, Rashed Mohammed Alghamdi, Misbahuddin M. Rafeeq, Zeyad M. Alharbi & Mohammad Azhar Kamal. (2024) Unrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT, and multiscale MD simulation studies. PLOS ONE 19:6, pages e0303784.
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Abdulkarim S. Binshaya, Omar Saad Alkahtani, Fahad M. Aldakheel, Ahmed Hjazi & Hassan H. Almasoudi. (2024) Structure-based multitargeted docking screening, pharmacokinetics, DFT, and dynamics simulation studies reveal mitoglitazone as a potent inhibitor of cellular survival and stress response proteins of lung cancer. Medical Oncology 41:5.
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Hassan Hussain Almasoudi, Mutaib M. Mashraqi, Saleh A. Alshamrani, Afaf Awwadh Alharthi, Ohud Alsalmi, Mohammed H. Nahari, Fares Saeed H. Al-Mansour & Abdulfattah Yahya M. Alhazmi. (2024) Structure-Based In Silico Approaches Reveal IRESSA as a Multitargeted Breast Cancer Regulatory, Signalling, and Receptor Protein Inhibitor. Pharmaceuticals 17:2, pages 208.
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Mohammed Ageeli Hakami, Ali Hazazi, Fawaz Albloui, Amal F. Gharib, Fouzeyyah Ali Alsaeedi, Osama Abdulaziz, Abdulfattah Y. Alhazmi & Ahad Amer Alsaiari. (2024) Delineated 3-1-BenCarMethInYlPro-Phosphonic Acid’s Adroit Activity against Lung Cancer through Multitargeted Docking, MM\GBSA, QM-DFT and Multiscale Simulations. International Journal of Molecular Sciences 25:1, pages 592.
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Hassan Hussain Almasoudi, Mohammed H. Nahari, Abdulfattah Yahya M. Alhazmi, Saleh Hussain A. Almasabi, Fares Saeed H. Al-Mansour & Mohammed Ageeli Hakami. (2023) Delineating Pixantrone Maleate’s adroit activity against cervical cancer proteins through multitargeted docking-based MM\GBSA, QM-DFT and MD simulation. PLOS ONE 18:12, pages e0295714.
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Mohammed Ali Alshehri, Saeed Ahmed Asiri, Abdulrahman Alzahrani, Reem S. Alazragi, Leena S. Alqahtani, Amany I. Alqosaibi, Mashael M. Alnamshan, Qamre Alam & Misbahuddin M. Rafeeq. (2023) Multitargeted inhibitory effect of Mitoxantrone 2HCl on cervical cancer cell cycle regulatory proteins: a multitargeted docking-based MM\GBSA and MD simulation study. Medical Oncology 40:11.
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