Drug repurposing through virtual screening and in vitro validation identifies tigecycline as a novel putative HCV polymerase inhibitor

Authors: ElHefnawi, Mahmoud, Jo, Eunji, Tolba, Mahmoud M., Fares, Mohamed, Yang, Jaewon, Shahbaaz, Mohd, Windisch, Marc P.

Source: Virology. 570:9-17

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A computational study on active constituents of Habb-ul-aas and Tabasheer as inhibitors of SARS-CoV-2 main protease

Authors: Shamsi, Shariq, Anjum, Hina, Shahbaaz, Mohd, Khan, Mohd Shahnawaz, Ataya, Farid S., Alamri, Alya, Alhumaydhi, Fahad A., Husain, Fohad Mabood, Rehman, Md. Tabish, Mohammad, Taj, Islam, Asimul, Anjum, Farah, Shamsi, Anas

Source: Journal of biomolecular structure & dynamics. 40(17):7702-7713

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Peptides-based therapeutics: Emerging potential therapeutic agents for COVID-19

Authors: Shah, Jagat Narayan, Guo, Guang-Qin, Krishnan, Anand, Ramesh, Muthusamy, Katari, Naresh Kumar, Shahbaaz, Mohd, Abdellattif, Magda H., Singh, Sachin Kumar, Dua, Kamal

Source: Thérapie. 77(3):319-328

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Structural analyses and classification of novel isoniazid resistance coupled mutational landscapes in Mycobacterium tuberculosis: a combined molecular docking and MD simulation study

Authors: Shahbaaz, Mohd, Qari, Sameer H., Abdellattif, Magda H., Hussien, Mostafa A.

Source: Journal of biomolecular structure & dynamics. 40(11):4791-4800

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Electronic properties investigation of human dihydrofolate reductase complexes with ligands

Authors: Naumovich, Vladislav, Grishina, Maria, Novak, Jurica, Pathak, Prateek, Potemkin, Vladimir, Shahbaaz, Mohd, Abdellattif, Magda H.

Source: Journal of biomolecular structure & dynamics. 40(11):4775-4790

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One-step synthesis of picolinohydrazides from fusaric acid: DFT, structural characterization and molecular inhibitory studies on metastatic tumor-derived exosomal and non-exosomal proteins

Authors: Anand, Krishnan, Ramesh, Muthusamy, Singh, Thishana, Balakumar, Chandrasekaran, Chithravel, Vadivalagan, Prasher, Parteek, Katari, Naresh Kumar, Gupta, Gaurav, Singh, Sachin Kumar, Chellappan, Dinesh Kumar, Dua, Kamal, Chavda, Vivek, Laishevtcev, Alexey, Shahbaaz, Mohd, Abdellattif, Magda H., Saravanan, Muthupandian, Chuturgoon, Anil A.

Source: In Journal of Molecular Structure 5 May 2022 1255

Green synthesis of silver nanoformulation of Scindapsus officinalis as potent anticancer and predicted anticovid alternative: Exploration via experimental and computational methods

Authors: Pathak, Manish, Pathak, Prateek, Khalilullah, Habibullah, Grishina, Maria, Potemkin, Vladimir, Kumar, Vikas, Majee, Rahul, Ramteke, Pramod W., Abdellattif, Magda H., Shahbaaz, Mohd, Verma, Amita

Source: In Biocatalysis and Agricultural Biotechnology August 2021 35

A novel nano therapeutic using convalescent plasma derived exosomal (CPExo) for COVID-19: A combined hyperactive immune modulation and diagnostics

Authors: Anand, Krishnan, Vadivalagan, Chithravel, Joseph, Jitcy Saji, Singh, Sachin Kumar, Gulati, Monica, Shahbaaz, Mohd, Abdellattif, Magda H., Prasher, Parteek, Gupta, Gaurav, Chellappan, Dinesh Kumar, Dua, Kamal

Source: In Chemico-Biological Interactions 1 August 2021 344

Unravelling the unfolding pathway of human Fas-activated serine/threonine kinase induced by urea

Authors: Alamry, Khalid A., Srivastava, Saurabha, Shahbaaz, Mohd, Khan, Parvez, Gupta, Preeti, Syed, Sunayana Begum, Azum, Naved, Asiri, Abdullah M., Islam, Asimul, Ahmad, Faizan, Hassan, Md. Imtaiyaz

Source: Journal of biomolecular structure & dynamics. 39(15):5516-5525

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Sensitivity Enhancement of Pre-Capillary Chelation Method for the Separation of Metal Ions: Experimental and DFT Study

Authors: Kanchi, Suvardhan, Sabela, Myalowenkosi I., Shahbaaz, Mohd, Bisetty, Krishna

Source: Current analytical chemistry. 17(6):839-848

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Classification and functional analyses of putative virulence factors of Mycobacterium tuberculosis: A combined sequence and structure based study

Authors: Shahbaaz, Mohd, Potemkin, Vladimir ^*, Bisetty, Krishna, Hassan, Md. Imtaiyaz, Hussien, Mostafa A.

Source: In Computational Biology and Chemistry August 2020 87

Structure based identification of novel inhibitors against ATP synthase of Mycobacterium tuberculosis: A combined in silico and in vitro study

Authors: Shahbaaz, Mohd, Cloete, Ruben, Grobbelaar, Melanie, Sampson, Samantha, Christoffels, Alan

Source: In International Journal of Biological Macromolecules 15 August 2019 135:582-590

The structural basis of acid resistance in Mycobacterium tuberculosis: insights from multiple pH regime molecular dynamics simulations

Authors: Shahbaaz, Mohd, Potemkin, Vladimir, Grishina, Maria, Bisetty, Krishna, Hassan, Imtaiyaz

Source: Journal of biomolecular structure & dynamics. 38(15):4483-4492

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Multistage antiplasmodial activity of hydroxyethylamine compounds, in vitro and in vivo evaluationsElectronic supplementary information (ESI) available. See DOI: 10.1039/d0ra03997g

Authors: Sharma, Neha, Gupta, Yash, Bansal, Meenakshi, Singh, Snigdha, Pathak, Prateek, Shahbaaz, Mohd, Mathur, Raman, Singh, Jyoti, Kashif, Mohammad, Grishina, Maria, Potemkin, Vladimir, Rajendran, Vinoth, Kempaiah, Prakasha, Singh, Agam Prasad, Rathi, Brijesh

Source: RSC advances. 10(58):35516-35530

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Selectivity and sensitivity enhanced green energy waste based indirect-μ-solid phase extraction of carbaryl supported by DFT and molecular docking studies

Authors: Kanchi, S., Sabela, M.I., Shahbaaz, Mohd, Gumede, N.J., Gopalakrishnan, K., Bisetty, K., Venkatasubba Naidu, N., Inamuddin, Asiri, Abdullah M.

Source: In Journal of Molecular Liquids 1 May 2018 257:112-120

One-pot biosynthesis of silver nanoparticles using Iboza Riparia and Ilex Mitis for cytotoxicity on human embryonic kidney cells

Authors: Sabela, Myalowenkosi I., Makhanya, Talent, Kanchi, Suvardhan, Shahbaaz, Mohd., Idress, Danish, Bisetty, Krishna

Source: In Journal of Photochemistry & Photobiology, B: Biology January 2018 178:560-567

Designing novel possible kinase inhibitor derivatives as therapeutics against Mycobacterium tuberculosis: An in silico study

Authors: Shahbaaz, Mohd, Nkaule, Anati, Christoffels, Alan

Source: Scientific reports. 9(1):1-12

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Estimation of pH effect on the structure and stability of kinase domain of human integrin-linked kinase

Authors: Syed, Sunayana Begum, Shahbaaz, Mohd, Khan, Sabab Hassan, Srivastava, Saurabha, Islam, Asimul, Ahmad, Faizan, Hassan, Md. Imtaiyaz

Source: Journal of biomolecular structure & dynamics. 37(1):156-165

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Cucumis melo var. momordica as a Potent Antidiabetic, Antioxidant and Possible Anticovid Alternative: Investigation through Experimental and Computational Methods

Authors: Yadav, Jagat Pal, Grishina, Maria, Shahbaaz, Mohd, Mukerjee, Alok, Singh, Sunil Kumar, Pathak, Prateek

Source: Chemistry & biodiversity. 19(9)

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Estimation of thermodynamic stability of human carbonic anhydrase IX from urea-induced denaturation and MD simulation studies

Authors: Idrees, Danish, Rahman, Safikur, Shahbaaz, Mohd., Haque, Md. Anzarul, Islam, Asimul, Ahmad, Faizan, Hassan, Md. Imtaiyaz

Source: In International Journal of Biological Macromolecules December 2017 105 Part 1:183-189