Ohcanbohtosat - "molecular dynamics"

Identification of potential inhibitors of Zika virus NS5 RNA-dependent RNA polymerase through virtual screening and molecular dynamic simulations Dahkki Noreen, Roshan Ali, Syed Lal Badshah, Muhammad Faheem, Sumra Wajid Abbasi, Riaz Ullah, Ahmed Bari, Syed Babar Jamal, Hafiz Majid Mahmood, Adnan Haider, Sajjad Haider

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Uncovering the impact of SARS-CoV2 spike protein variants on human receptors: A molecular dynamics docking and simulation approach Dahkki Muhammad Zaheer, Nouman Ali, Hasnain Javed, Rimsha Munir, Nazia Jamil

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Design, synthesis, 2D-QSAR, molecular dynamic simulation, and biological evaluation of topiramate-phenolic acid conjugates as PPARγ inhibitors Dahkki Ipsa Padhy, Biswajit Banerjee, P. Ganga Raju Achary, Pramodkumar P. Gupta, Tripti Sharma

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Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors Dahkki Nafiseh Karimi, Amirreza Dowlati Beirami, Rouhollah Vahabpour Roudsari, Zahra Hajimahdi, Afshin Zarghi

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Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation Dahkki Majid Alhomrani, Walaa F. Alsanie, Abdulhakeem S. Alamri, Hussain Alyami, Hamza Habeeballah, Heba A. Alkhatabi, Raed I. Felimban, John M. Haynes, Sonam Shakya, Bassem M. Raafat, Moamen S. Refat, Ahmed Gaber

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Antifungal potential of marine bacterial compounds in inhibiting Candida albicans Yck2 to overcome echinocandin resistance: a molecular dynamics study Dahkki Mohammed Merae Alshahrani

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Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation Dahkki Yasmin A. Elkhawas, Menna A. Ewida, Heba A. Ewida, Mariam Gonaid, Noha Khalil

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Preserving the Integrity of Liposomes Prepared by Ethanol Injection upon Freeze-Drying: Insights from Combined Molecular Dynamics Simulations and Experimental Data Dahkki Silvia Franzè, Francesca Selmin, Paolo Rocco, Giuseppe Colombo, Antonella Casiraghi, Francesco Cilurzo

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Discovery of direct inhibitor of KRAS oncogenic protein by natural products: a combination of pharmacophore search, molecular docking, and molecular dynamic studies Dahkki Samaneh Hashemi, Amirhossein Sharifi, Sara Zareei, Ghazale Mohamedi, Mahmood Biglar, Massoud Amanlou

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Seeking the exclusive binding region of phenylalkylamine derivatives on human T‐type calcium channels via homology modeling and molecular dynamics simulation approach Dahkki You Lu, Ming Li, Gi Young Lee, Na Zhao, Zhong Chen, Andrea Edwards, Kun Zhang

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Identification of Potential Allosteric Site Binders of Indoleamine 2,3-Dioxygenase 1 from Plants: A Virtual and Molecular Dynamics Investigation Dahkki Vitor Martins de Almeida, Osvaldo Andrade Santos-Filho

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Characterizing the Hot Spots Involved in RON-MSPβ Complex Formation Using In Silico Alanine Scanning Mutagenesis and Molecular Dynamics Simulation Dahkki Omid Zarei, Maryam Hamzeh-Mivehroud, Silvia Benvenuti, Fulya Ustun-Alkan, Siavoush Dastmalchi

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Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics, and SAR studies Dahkki Faten Farouk, Ayman Abo Elmaaty, Ahmed Elkamhawy, Haytham O. Tawfik, Radwan Alnajjar, Mohammed A. S. Abourehab, Mohamed A. Saleh, Wagdy M. Eldehna, Ahmed A. Al‐Karmalawy

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In Silico Elucidation of the Binding Mechanisms and Molecular Dynamics of Oroxylin A -2,3-Dioxygenase Interaction: An Insight into Therapeutic Potentiation of Quercetin's Cardioprotection. Dahkki Azizeh Shadidizaji, Dilanur Ateş, Abdullah Menzek, Farideh Ghalamfarsa, Sahar Memarkashani, Öznur Altunlu, Mohamad Warda, Kağan Tolga Cinisli

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Screening and identification of potential MERS-CoV papain-like protease (PLpro) inhibitors; Steady-state kinetic and Molecular dynamic studies Dahkki Mohammed Ali Dahhas, Hamad M. Alkahtani, Ajamaluddin Malik, Abdulrahman A Almehizia, Ahmed H. Bakheit, Siddique Akber Ansar, Abdullah S. AlAbdulkarim, Lamees S.Alrasheed, Mohammad A. Alsenaidy

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Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332 Dahkki Matteo Pavan, Giovanni Bolcato, Davide Bassani, Mattia Sturlese, Stefano Moro

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Discovery of selective ACAT2 antagonist via a combination strategy based on deep docking, pharmacophore modelling, and molecular dynamics simulation Dahkki Yanfeng Liu, Feng Ding, Liangying Deng, Shuran Zhang, Lixing Wu, Huangjin Tong

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Ginger (Zingiber officinale) phytochemicals-gingerenone-A and shogaol inhibit SaHPPK: molecular docking, molecular dynamics simulations and in vitro approaches Dahkki Shailima Rampogu, Ayoung Baek, Rajesh Goud Gajula, Amir Zeb, Rohit S. Bavi, Raj Kumar, Yongseong Kim, Yong Jung Kwon, Keun Woo Lee

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Molecular Docking Investigation, Pharmacokinetic Analysis, and Molecular Dynamic Simulation of Some Benzoxaborole-Benzimidazole Hybrids: An Approach to Identifying Superior Onchocerca Inhibitors Dahkki Fabian Audu Ugbe, Gideon Adamu Shallangwa, Adamu Uzairu, Ibrahim Abdulkadir

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Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease Dahkki Subramaniyan Vijayakumar, Palani Manogar, Srinivasan Prabhu, Ram Avadhar Sanjeevkumar Singh

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