A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives
Akash, Shopnil, Aovi, Farjana Islam, Azad, Md. A. K, Kumer, Ajoy, Chakma, Unesco, Islam, Md. Rezaul, Mukerjee, Nobendu, Rahman, Md. Mominur, Bayil, Imren, Rashid, Summya, Sharma, Rohit
Published in PloS one (12.10.2023)
Published in PloS one (12.10.2023)
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Journal Article
Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions
Ja'afaru, Saudatu Chinade, Uzairu, Adamu, Bayil, Imren, Sallau, Muhammed Sani, Ndukwe, George Iloegbulam, Ibrahim, Muhammad Tukur, Moin, Abu Tayab, Mollah, A. K. M. Moniruzzaman, Absar, Nurul
Published in PloS one (26.06.2024)
Published in PloS one (26.06.2024)
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Journal Article
Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach
Akash, Shopnil, Hosen, Md. Eram, Mahmood, Sajjat, Supti, Sumaiya Jahan, Kumer, Ajoy, Sultana, Shamima, Jannat, Sultana, Bayıl, Imren, Nafidi, Hiba-Allah, Jardan, Yousef A. Bin, Mekonnen, Amare Bitew, Bourhia, Mohammed
Published in Frontiers in cellular and infection microbiology (16.08.2023)
Published in Frontiers in cellular and infection microbiology (16.08.2023)
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Journal Article
Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an in silico strategy leveraging molecular docking and dynamics simulation
Akash, Shopnil, Bayıl, Imren, Rahman, Md Anisur, Mukerjee, Nobendu, Maitra, Swastika, Islam, Md Rezaul, Rajkhowa, Sanchaita, Ghosh, Arabinda, Al-Hussain, Sami A, Zaki, Magdi E A, Jaiswal, Vikash, Sah, Sanjit, Barboza, Joshuan J, Sah, Ranjit
Published in Frontiers in microbiology (28.06.2023)
Published in Frontiers in microbiology (28.06.2023)
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Journal Article
Novel computational and drug design strategies for inhibition of human papillomavirus-associated cervical cancer and DNA polymerase theta receptor by Apigenin derivatives
Akash, Shopnil, Bayıl, Imren, Hossain, Md Saddam, Islam, Md Rezaul, Hosen, Md Eram, Mekonnen, Amare Bitew, Nafidi, Hiba-Allah, Bin Jardan, Yousef A, Bourhia, Mohammed, Bin Emran, Talha
Published in Scientific reports (02.10.2023)
Published in Scientific reports (02.10.2023)
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Journal Article
In silico evaluation of anti-colorectal cancer inhibitors by Resveratrol derivatives targeting Armadillo repeats domain of APC: molecular docking and molecular dynamics simulation
Akash, Shopnil, Islam, Md Rezaul, Bhuiyan, Abdul Ali, Islam, Mirza Nafeul, Bayıl, Imren, Saleem, Rasha Mohammed, Albadrani, Ghadeer M, Al-Ghadi, Muath Q, Abdel-Daim, Mohamed M
Published in Frontiers in oncology (30.04.2024)
Published in Frontiers in oncology (30.04.2024)
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Journal Article
Mechanistic inhibition of gastric cancer-associated bacteria Helicobacter pylori by selected phytocompounds: A new cutting-edge computational approach
Akash, Shopnil, Bayıl, Imren, Mahmood, Sajjat, Mukerjee, Nobendu, Mili, Tamanna Akter, Dhama, Kuldeep, Rahman, Md Anisur, Maitra, Swastika, Mohany, Mohamed, Al-Rejaie, Salim S., Ali, Nemat, Semwal, Prabhakar, Sharma, Rohit
Published in Heliyon (01.10.2023)
Published in Heliyon (01.10.2023)
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Journal Article
Computer-aided discovery of novel SmDHODH inhibitors for schistosomiasis therapy: Ligand-based drug design, molecular docking, molecular dynamic simulations, drug-likeness, and ADMET studies
Ja’afaru, Saudatu Chinade, Uzairu, Adamu, Hossain, Sharika, Ullah, Mohammad Hamid, Sallau, Muhammed Sani, Ndukwe, George Iloegbulam, Ibrahim, Muhammad Tukur, Bayil, Imren, Moin, Abu Tayab
Published in PLoS neglected tropical diseases (12.09.2024)
Published in PLoS neglected tropical diseases (12.09.2024)
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Journal Article
Antimalarial drug discovery against malaria parasites through haplopine modification: An advanced computational approach
Akash, Shopnil, Abdelkrim, Guendouzi, Bayil, Imren, Hosen, Md. Eram, Mukerjee, Nobendu, Shater, Abdullah F., Saleh, Fayez M., Albadrani, Ghadeer M., Al‐Ghadi, Muath Q., Abdel‐Daim, Mohamed M., Tok, Tuğba Taşkin
Published in Journal of cellular and molecular medicine (01.10.2023)
Published in Journal of cellular and molecular medicine (01.10.2023)
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Journal Article
Novel computational and drug design strategies for the inhibition of human T-cell leukemia virus 1-associated lymphoma by Astilbin derivatives
Akash, Shopnil, Mahmood, Sajjat, Ahamed, Rashel, Bayıl, Imren, Dev Bairagi, Rahul, Islam, Md Rezaul, Hosen, Md Eram, de Lima Menezes, Gabriela, S Almaary, Khalid, Nafidi, Hiba-Allah, Bourhia, Mohammed, Ouahmane, Lahcen
Published in Journal of biomolecular structure & dynamics (22.12.2023)
Published in Journal of biomolecular structure & dynamics (22.12.2023)
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Journal Article
Molecular docking studies of some benzoxazole and benzothiazole derivatives as VEGFR-2 target inhibitors: In silico design, MD simulation, pharmacokinetics and DFT studies
Abdullahi, Sagiru Hamza, Moin, Abu Tayab, Uzairu, Adamu, Umar, Abdullahi Bello, Ibrahim, Muhammad Tukur, Usman, Mustapha Tijjani, Nawal, Nafisa, Bayil, Imren, Zubair, Talha
Published in Intelligent Pharmacy (01.04.2024)
Published in Intelligent Pharmacy (01.04.2024)
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Journal Article
DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal
Garkusha, Nadezhda A., Anikeeva, Oksana P., Bayıl, Imren, Taskin-Tok, Tugba, Safin, Damir A.
Published in Journal of the Indian Chemical Society (01.03.2023)
Published in Journal of the Indian Chemical Society (01.03.2023)
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Identification of Helicobacter pylori‐carcinogenic TNF‐alpha‐inducing protein inhibitors via daidzein derivatives through computational approaches
Tayyeb, Jehad Zuhair, Mondal, Shibam, Anisur Rahman, Md, Kumar, Swapon, Bayıl, Imren, Akash, Shopnil, Hossain, Md. Sarowar, Alqahtani, Taha, Zaki, Magdi E. A., Oliveira, Jonas Ivan Nobre
Published in Journal of cellular and molecular medicine (01.05.2024)
Published in Journal of cellular and molecular medicine (01.05.2024)
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In silico analysis of potential inhibitors for breast cancer targeting 17beta‐hydroxysteroid dehydrogenase type 1 (17beta‐HSD1) catalyses
Islam, Md. Rezaul, Tayyeb, Jehad Zuhair, Paul, Hridoy Kumar, Islam, Mirza Nafeul, Oduselu, Gbolahan Oladipupo, Bayıl, Imren, Abdellattif, Magda H., Al‐Ahmary, Khairia Mohammed, Al‐Mhyawi, Saedah R., Zaki, Magdi E. A.
Published in Journal of cellular and molecular medicine (01.08.2024)
Published in Journal of cellular and molecular medicine (01.08.2024)
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Aptamer biosensor design for the detection of endocrine-disrupting chemicals small organic molecules using novel bioinformatics methods
Bayıl, Imren, Sarowar Hossain, Md, Tamanna, Sonia, Jamir Uddin, Md, Mashood Ahamed, F.M., Jardan, Yousef A. Bin, Bourhia, Mohammed, Taskin Tok, Tugba
Published in Journal of molecular graphics & modelling (01.09.2024)
Published in Journal of molecular graphics & modelling (01.09.2024)
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Identification of new inhibitors for the avian H1N1 virus through molecular docking and dynamic simulation approaches
Islam, Md Rezaul, Sharma, Shankar, Yeasir Arafat, Sk, Dev Bairagi, Rahul, Tayyeb, Jehad Zuhair, Bayıl, Imren, Morais, Gabriel Christian de Farias, H Abdellattif, Magda, Abdelkrim, GUENDOUZI, Oliveira, Jonas Ivan Nobre
Published in Journal of the Indian Chemical Society (01.10.2024)
Published in Journal of the Indian Chemical Society (01.10.2024)
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Design, synthesis, spectroscopic characterizations, single crystal X-ray analysis, in vitro xanthine oxidase and acetylcholinesterase inhibitory evaluation as well as in silico evaluation of selenium-based N-heterocyclic carbene compounds
Kaya, Gülşen, Noma, Samir Abbas Ali, Barut Celepci, Duygu, Bayıl, İmren, Taskin-Tok, Tugba, Gök, Yetkin, Ateş, Burhan, Aktaş, Aydın, Aygün, Muhittin, Tezcan, Burcu
Published in Journal of biomolecular structure & dynamics (29.12.2023)
Published in Journal of biomolecular structure & dynamics (29.12.2023)
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Journal Article
Computational investigation of Scutellarein derivatives as an inhibitor against triple-negative breast cancer by Quantum calculation, and drug-designed approaches
Shopnil Akash, Farjana Islam Aovi, Ak Azad, Kumer, Ajoy, Chakma, Unesco, Islam, Rezaul, Mukerjee, Nobendu, Rahman, Mominur, Bayıl, Imren, Rashid, Summya, Sharma, Rohit
Published in bioRxiv (08.03.2023)
Published in bioRxiv (08.03.2023)
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