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Afsha Khan, Mohamed Ahmed Bealy, Bandar Alharbi, Shama Khan, Salem Hussain Alharethi, Waleed Abu Al-Soud, Taj Mohammad, Md. Imtaiyaz Hassan, Nawaf Alshammari & Lamya Ahmed Al-Keridis. (2024) Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development. Journal of Biomolecular Structure and Dynamics 42:4, pages 1846-1857.
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Riyadh Ahmed Atto Al-Shuaeeb, H.R. Abd El-Mageed, Shimaa Ahmed, Hussein S. Mohamed, Zeinab S. Hamza, Md. Oliullah Rafi, Iqrar Ahmad & Harun Patel. (2023) In silico investigation and potential therapeutic approaches of isoquinoline alkaloids for neurodegenerative diseases: computer-aided drug design perspective. Journal of Biomolecular Structure and Dynamics 41:23, pages 14484-14496.
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Abdelbaset Mohamed Elasbali, Waleed Abu Al-Soud, Hassan H. Alhassan, Afnan Elayyan Mousa Elayyan, Mehnaz Kamal, Hamad Alanazi, Bandar Alharbi, Salem Hussain Alharethi & Bashir M. Mohamed. (2023) Discovering Gummadiol and Isoarboreol as potential inhibitors of sphingosine kinase 1: virtual screening and MD simulation studies. Journal of Biomolecular Structure and Dynamics 41:22, pages 12789-12797.
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Md. Imtaiyaz Hassan, Darakshan Anjum, Taj Mohammad, Manzar Alam, Mohd Shahnawaz Khan, Moyad Shahwan, Anas Shamsi & Dharmendra Kumar Yadav. (2023) Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy. Journal of Biomolecular Structure and Dynamics 41:20, pages 10558-10568.
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Akhtar Atiya, Shivani Batra, Taj Mohammad, Nasser M. Alorfi, Waleed Al Abdulmonem, Fahad A. Alhumaydhi, Ghulam Md Ashraf, Saleh S. Baeesa, Abdelbaset Mohamed Elasbali & Moyad Shahwan. (2023) Desmodin and isopongachromene as potential inhibitors of cyclin-dependent kinase 5: phytoconstituents targeting anticancer and neurological therapy. Journal of Biomolecular Structure and Dynamics 41:16, pages 8042-8052.
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Kashish Azeem, Mofieed Ahmed, Taj Mohammad, Amad Uddin, Anas Shamsi, Md. Imtaiyaz Hassan, Shailja Singh, Rajan Patel & Mohammad Abid. (2023) A multi-spectroscopic and computational simulations study to delineate the interaction between antimalarial drug hydroxychloroquine and human serum albumin. Journal of Biomolecular Structure and Dynamics 41:13, pages 6377-6393.
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Bader S. Alotaibi, Mohammed Ageeli Hakami, Talha Jawaid, Nawaf Alshammari, Reem Binsuwaidan & Mohd Adnan. (2023) Identification of potential Escherichia coli DNA gyrase B inhibitors targeting antibacterial therapy: an integrated docking and molecular dynamics simulation study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Moyad Shahwan, Fahad A. Alhumaydhi, Sharaf E. Sharaf, Badrah S. Alghamdi, Saleh Baeesa, Haythum O. Tayeb, Ghulam Md Ashraf & Anas Shamsi. (2023) Computational insight into the binding of bryostatin 1 with ferritin: implication of natural compounds in Alzheimer’s disease therapeutics. Journal of Biomolecular Structure and Dynamics 41:12, pages 5635-5645.
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Abdelbaset Mohamed Elasbali, Waleed Abu Al-Soud, Elyasa Mustafa Elfaki, Hamad H. Alanazi, Bandar Alharbi, Salem Hussain Alharethi, Khalid Anwer, Taj Mohammad & Md. Imtaiyaz Hassan. (2023) Identification of novel c-Kit inhibitors from natural sources using virtual screening and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Tufail Ali, Farah Anjum, Arunabh Choudhury, Alaa Shafie, Amal Adnan Ashour, Abdulraheem Almalki, Taj Mohammad & Md. Imtaiyaz Hassan. (2023) Identification of natural product-based effective inhibitors of spleen tyrosine kinase (SYK) through virtual screening and molecular dynamics simulation approaches. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Mohd Shahnawaz Khan, Nojood Altwaijry, Moneera Saud Al-Bagmi, Nouf Omar Alafaleq, Majed S. Alokail, Moyad Shahwan & Anas Shamsi. (2023) Structure-guided identification of potent inhibitors of ROS1 kinase for therapeutic development against non-small cell lung cancer. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-11.
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Bandar Alharbi, Salem Hussain Alharethi, Waleed Abu Al-Soud, Lamya Ahmed Al-Keridis, Abdullah A. Aljohani, Deeba Shamim Jairajpuri, Nawaf Alshammari & Mohd Adnan. (2023) Exploring the potential of phytochemicals as inhibitors of 3'-phosphoadenosine 5'-phosphosulfate synthase 1 targeting cancer therapy. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-11.
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Mohammed Ageeli Hakami, Bader S. Alotaibi, Ali Hazazi, Alaa Shafie, Ahad Amer Alsaiari, Amal Adnan Ashour & Farah Anjum. (2023) Identification of potential inhibitors of tropomyosin receptor kinase B targeting CNS-related disorders and cancers. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-11.
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Asifa Khan, Taj Mohammad, Anas Shamsi, Afzal Hussain, Mohamed F. Alajmi, Syed Akhtar Husain, Mohammad Askandar Iqbal & Md. Imtaiyaz Hassan. (2022) Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies. Journal of Biomolecular Structure and Dynamics 40:20, pages 10319-10331.
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Shafi Ullah Khan, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu & Thet Thet Htar. (2022) Natural bioactive compounds as a new source of promising G protein-coupled estrogen receptor (GPER) modulators: comprehensive in silico approach. Journal of Biomolecular Structure and Dynamics 40:4, pages 1617-1628.
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Taj Mohammad, Kaynat Arif, Mohamed F. Alajmi, Afzal Hussain, Asimul Islam, Md. Tabish Rehman & Imtaiyaz Hassan. (2021) Identification of high-affinity inhibitors of pyruvate dehydrogenase kinase-3: towards therapeutic management of cancer. Journal of Biomolecular Structure and Dynamics 39:2, pages 586-594.
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Bhumika Kumar, Taj Mohammad, Amaduddin, Afzal Hussain, Asimul Islam, Faizan Ahmad, Mohamed F. Alajmi, Shailja Singh, Kailash C. Pandey, Md. Imtaiyaz Hassan & Mohammad Abid. (2021) Targeting metacaspase-3 from Plasmodium falciparum towards antimalarial therapy: A combined approach of in-silico and in-vitro investigation. Journal of Biomolecular Structure and Dynamics 39:2, pages 421-430.
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Mohd. Amir, Shahzaib Ahamad, Taj Mohammad, Deeba Shamim Jairajpuri, Gulam Mustafa Hasan, Ravins Dohare, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2021) Investigation of conformational dynamics of Tyr89Cys mutation in protection of telomeres 1 gene associated with familial melanoma. Journal of Biomolecular Structure and Dynamics 39:1, pages 35-44.
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Gizachew Muluneh Amera, Rameez Jabeer Khan, Amita Pathak, Rajat Kumar Jha, Jayaraman Muthukumaran & Amit Kumar Singh. (2020) Screening of promising molecules against MurG as drug target in multi-drug-resistant-Acinetobacter baumannii - insights from comparative protein modeling, molecular docking and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 38:17, pages 5230-5252.
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Mohd Amir, Taj Mohammad, Kartikay Prasad, Gulam Mustafa Hasan, Vijay Kumar, Ravins Dohare, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Virtual high-throughput screening of natural compounds in-search of potential inhibitors for protection of telomeres 1 (POT1). Journal of Biomolecular Structure and Dynamics 38:15, pages 4625-4634.
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Ahmad Abu Turab Naqvi, Deeba Shamim Jairajpuri, Omar Mohammed Ali Noman, Afzal Hussain, Asimul Islam, Faizan Ahmad, Mohammed F. Alajmi & Md. Imtaiyaz Hassan. (2020) Evaluation of pyrazolopyrimidine derivatives as microtubule affinity regulating kinase 4 inhibitors: Towards therapeutic management of Alzheimer’s disease. Journal of Biomolecular Structure and Dynamics 38:13, pages 3892-3907.
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Saman Fatima, Taj Mohammad, Deeba Shamim Jairajpuri, Md Tabish Rehman, Afzal Hussain, Mohammed Samim, Farhan Jalees Ahmad, Mohammed F. Alajmi & Md. Imtaiyaz Hassan. (2020) Identification and evaluation of glutathione conjugate gamma-l-glutamyl-l-cysteine for improved drug delivery to the brain. Journal of Biomolecular Structure and Dynamics 38:12, pages 3610-3620.
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Mehak Gulzar, Shahid Ali, Faez Iqbal Khan, Parvez Khan, Pankaj Taneja & Md. Imtaiyaz Hassan. (2019) Binding mechanism of caffeic acid and simvastatin to the integrin linked kinase for therapeutic implications: a comparative docking and MD simulation studies. Journal of Biomolecular Structure and Dynamics 37:16, pages 4327-4337.
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Anam Beg, Faez Iqbal Khan, Kevin A. Lobb, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2019) High throughput screening, docking, and molecular dynamics studies to identify potential inhibitors of human calcium/calmodulin-dependent protein kinase IV. Journal of Biomolecular Structure and Dynamics 37:8, pages 2179-2192.
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Shahid Ali, Faez Iqbal Khan, Wenwen Chen, Abdul Rahaman & Yonghua Wang. (2018) Open and closed states of Mrlip1 DAG lipase revealed by molecular dynamics simulation. Molecular Simulation 44:18, pages 1520-1528.
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Articles from other publishers (86)
Taj Mohammad, Afzal Hussain, Mohamed F. Alajmi, Saba Hasan, Dharmendra Kumar Yadav & Md. Imtaiyaz Hassan. (2024) Identifying potential inhibitors of phosphatidylinositol 4,5-bisphosphate 3-kinase: Molecular dynamic insights into the interaction and inhibitory mechanism. Chemical Physics Impact 8, pages 100458.
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Jerica Sabotič, Engin Bayram, David Ezra, Susana P. Gaudêncio, Berat Z. Haznedaroğlu, Nika Janež, Leila Ktari, Anna Luganini, Manolis Mandalakis, Ivo Safarik, Dina Simes, Evita Strode, Anna Toruńska-Sitarz, Despoina Varamogianni-Mamatsi, Giovanna Cristina Varese & Marlen I. Vasquez. (2024) A guide to the use of bioassays in exploration of natural resources. Biotechnology Advances 71, pages 108307.
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Deeba Shamim Jairajpuri, Taj Mohammad, Afzal Hussain, Samira Amir, Urooj Fatima, Mohamed F. AlAjmi, Dharmendra Kumar Yadav & Md. Imtaiyaz Hassan. (2023) An integrated docking and molecular dynamics simulation approach to discover potential inhibitors of activin receptor‐like kinase 1. Journal of Molecular Recognition 37:2.
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Bandar Alharbi, Lina I. Alnajjar, Hassan H. Alhassan, Shama Khan, Talha Jawaid, Bekhzod S. Abdullaev, Nawaf Alshammari, Dharmendra Kumar Yadav, Mohd Adnan & Anas Shamsi. (2023)
Identification of
mitogen‐activated
protein kinase 7 inhibitors from natural products: Combined virtual screening and dynamic simulation studies
. Journal of Molecular Recognition 37:1.
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Sarfraz Ahmed, Parvez Khan, Iram Irfan, Saleha Anwar, Anas Shamsi, Bhoomika Arora, Manzar Alam, Md. Imtaiyaz Hassan & Mohammad Abid. (2023) Structure-guided design and development of vanillin-triazole conjugates as potential MARK4 inhibitors targeting hepatocellular carcinoma. Journal of Molecular Structure 1293, pages 136303.
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Ilma Shakeel, Shama Khan, Sonam Roy, Fakhir Sherwani, Sheikh F. Ahmad, Sukhwinder Singh Sohal, Mohammad Afzal & Md Imtaiyaz Hassan. (2023) Investigating potential of cholic acid, syringic acid, and mangiferin as cancer therapeutics through sphingosine kinase 1 inhibition. International Journal of Biological Macromolecules 253, pages 127036.
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Kashish Azeem, Mofieed Ahmed, Amad Uddin, Shailja Singh, Rajan Patel & Mohammad Abid. (2023) Comparative investigation on interaction between potent antimalarials and human serum albumin using multispectroscopic and computational approaches. Luminescence 38:12, pages 2018-2033.
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Mohammed Alrouji, Fahad A. Alhumaydhi, Waleed Al Abdulmonem, Sharaf E. Sharaf, Moyad Shahwan, Taghreed Majarisi, Akhtar Atiya & Anas Shamsi. (2023) Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation. Molecular Diversity.
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Mohd Adnan, Debarati DasGupta, Saleha Anwar, Anas Shamsi, Arif Jamal Siddiqui, Mejdi Snoussi, Fevzi Bardakci, Mitesh Patel & Md Imtaiyaz Hassan. (2023) Mechanistic insights into MARK4 inhibition by galantamine toward therapeutic targeting of Alzheimer’s disease. Frontiers in Pharmacology 14.
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Manzar Alam, Sarfraz Ahmed, Mohammad Abid, Gulam Mustafa Hasan, Asimul Islam & Md. Imtaiyaz Hassan. (2023) Therapeutic targeting of microtubule affinity‐regulating kinase 4 in cancer and neurodegenerative diseases. Journal of Cellular Biochemistry 124:9, pages 1223-1240.
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Bader Saud Alotaibi. (2023) Targeting Filamenting temperature-sensitive mutant Z (FtsZ) with bioactive phytoconstituents: An emerging strategy for antibacterial therapy. PLOS ONE 18:8, pages e0290852.
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Moyad Shahwan, Nageeb Hassan, Akram Ashames, Mohammed Alrouji, Fahad Alhumaydhi, Waleed Al Abdulmonem, Abdullatif Bin Muhsinah, Mohammad Furkan, Rizwan Hasan Khan, Anas Shamsi & Akhtar Atiya. (2023) PF543-like compound, a promising sphingosine kinase 1 inhibitor: Structure-based virtual screening and molecular dynamic simulation approaches. International Journal of Biological Macromolecules 245, pages 125466.
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Jing Zhang, Ling-Xiao Gao, Wei Chen, Jian-Jiang Zhong, Chao Qian & Wen-Wen Zhou. (2023) Rational Design of Daunorubicin C-14 Hydroxylase Based on the Understanding of Its Substrate-Binding Mechanism. International Journal of Molecular Sciences 24:9, pages 8337.
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Nguyen Manh Khoa, Nguyen Viet Phong, Seo Young Yang, Byung Sun Min & Jeong Ah Kim. (2023) Spectroscopic analysis, kinetic mechanism, computational docking, and molecular dynamics of active metabolites from the aerial parts of Astragalus membranaceusBunge as tyrosinase inhibitors. Bioorganic Chemistry 134, pages 106464.
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Marwa A. A. Fayed, Lamya H. Al-Wahaibi, Riham O. Bakr, Mai S. Nour, Omer A. Basudan, Mohammad K. Parvez, Mohammed S. Al-Dosari & Wael M. Abdel-Mageed. (2023)
Sterols from
Centaurea pumilio
L. with cell proliferative activity:
In vitro
and
in silico
studies
. Open Chemistry 21:1.
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Seerat Siraj, Daraksha Yameen, Anas Shamsi, Faizya Khan, Asimul Islam & Mohammad Mahfuzul Haque. (2023) Interaction of Thioflavin T (ThT) and 8-anilino-1-naphthalene sulfonic acid (ANS) with macromolecular crowding agents and their monomers: Biophysical analysis using in vitro and computational approaches. Journal of Molecular Liquids 374, pages 121270.
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Akhtar Atiya, Fahad A. Alhumaydhi, Anas Shamsi, Ahmed Olatunde, Suliman A. Alsagaby, Waleed Al Abdulmonem, Sharaf E. Sharaf & Moyad Shahwan. (2022) Mechanistic Insight into the Binding of Huperzine a with Human Transferrin: Computational, Spectroscopic and Calorimetric Approaches. ACS Omega 7:43, pages 38361-38370.
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Saleha Anwar, Moyad Shahwan, Gulam Mustafa Hasan, Asimul Islam & Md. Imtaiyaz Hassan. (2022) Microtubule-affinity regulating kinase 4: A potential drug target for cancer therapy. Cellular Signalling 99, pages 110434.
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Mohd Adnan, Anas Shamsi, Abdelbaset Elasbali, Arif Siddiqui, Mitesh Patel, Nawaf Alshammari, Salem Alharethi, Hassan Alhassan, Fevzi Bardakci & Md. Hassan. (2022) Structure-Guided Approach to Discover Tuberosin as a Potent Activator of Pyruvate Kinase M2, Targeting Cancer Therapy. International Journal of Molecular Sciences 23:21, pages 13172.
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Ghulam Md Ashraf, Debarati Das Gupta, Mohammad Zubair Alam, Saleh Salem Baeesa, Badrah S. Alghamdi, Firoz Anwar, Thamer M. A. Alqurashi, Waleed Al Abdulmonem, Mohammed A. Alyousef, Fahad A. Alhumaydhi & Anas Shamsi. (2022) Unravelling Binding of Human Serum Albumin with Galantamine: Spectroscopic, Calorimetric, and Computational Approaches. ACS Omega 7:38, pages 34370-34377.
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Urooj Fatima, Sonam Roy, Shahnawaz Ahmad, Lamya Ahmed Al-Keridis, Nawaf Alshammari, Mohd Adnan, Asimul Islam & Md. Imtaiyaz Hassan. (2022) Investigating neuroprotective roles of Bacopa monnieri extracts: Mechanistic insights and therapeutic implications. Biomedicine & Pharmacotherapy 153, pages 113469.
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Akhtar Atiya, Fahad A. Alhumaydhi, Sharaf E. Sharaf, Waleed Al Abdulmonem, Abdelbaset Mohamed Elasbali, Maher M. Al Enazi, Anas Shamsi, Talha Jawaid, Badrah S. Alghamdi, Anwar M. Hashem, Ghulam Md. Ashraf & Moyad Shahwan. (2022) Identification of 11-Hydroxytephrosin and Torosaflavone A as Potential Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase 1 (PDPK1): Toward Anticancer Drug Discovery. Biology 11:8, pages 1230.
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Thirunavukkarasu Muthu Kumar & Karuppasamy Ramanathan. (2022) Revealing the Potency of Natural Compounds as Dual Kinase Blockers by Structure-Based Modeling and Extensive MD Simulation Strategy. Journal of Computational Biophysics and Chemistry 21:05, pages 515-528.
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Manzar Alam, Gulam Mustafa Hasan, Md Meraj Ansari, Rishi Sharma, Dharmendra Kumar Yadav & Md Imtaiyaz Hassan. (2022) Therapeutic implications and clinical manifestations of thymoquinone. Phytochemistry 200, pages 113213.
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Mohd Yousuf, Anas Shamsi, Taj Mohammad, Naved Azum, Sulaiman Y. M. Alfaifi, Abdullah M. Asiri, Abdelbaset Mohamed Elasbali, Asimul Islam, Md Imtaiyaz Hassan & Qazi Mohd Rizwanul Haque. (2022) Inhibiting Cyclin-Dependent Kinase 6 by Taurine: Implications in Anticancer Therapeutics. ACS Omega 7:29, pages 25844-25852.
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Sarfraz Ahmed, Mohammad Mobashir, Lamya Ahmed Al-Keridis, Nawaf Alshammari, Mohd Adnan, Mohammad Abid & Md Imtaiyaz Hassan. (2022) A Network-Guided Approach to Discover Phytochemical-Based Anticancer Therapy: Targeting MARK4 for Hepatocellular Carcinoma. Frontiers in Oncology 12.
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Mohd Yousuf, Anas Shamsi, Shama Khan, Parvez Khan, Moyad Shahwan, Abdelbaset Mohamed Elasbali, Qazi Mohd Rizwanul Haque & Md. Imtaiyaz Hassan. (2022) Naringenin as a potential inhibitor of human cyclin-dependent kinase 6: Molecular and structural insights into anti-cancer therapeutics. International Journal of Biological Macromolecules 213, pages 944-954.
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Faez Iqbal Khan, Md. Tabish Rehman, Fathima Sameena, Tabish Hussain, Mohamed F AlAjmi, Dakun Lai & Md. Khurshid Alam Khan. (2022) Investigating the binding mechanism of topiramate with bovine serum albumin using spectroscopic and computational methods. Journal of Molecular Recognition 35:7.
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Mohd Adnan, Deeba Shamim Jairajpuri, Muskan Chaddha, Mohd Shahnawaz Khan, Dharmendra Kumar Yadav, Taj Mohammad, Abdelbaset Mohamed Elasbali, Waleed Abu Al-Soud, Salem Hussain Alharethi & Md. Imtaiyaz Hassan. (2022) Discovering Tuberosin and Villosol as Potent and Selective Inhibitors of AKT1 for Therapeutic Targeting of Oral Squamous Cell Carcinoma. Journal of Personalized Medicine 12:7, pages 1083.
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Wei Shen, Xiao-Long Hu, Si-Yuan Li, Lun Li, Xiao-Wei Dong, Hao Liu, Jia-Min Cui, Zhe Song, Xiao-Qi Zhang, Wen-Cai Ye & Hao Wang. (2022)
Pyranochromones with Anti-Inflammatory Activities in Arthritis from
Calophyllum membranaceum
. Journal of Natural Products 85:5, pages 1374-1387.
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Mohammad Hassan Baig, Mohd. Yousuf, Mohd. Imran Khan, Imran Khan, Irfan Ahmad, Mohammad Y. Alshahrani, Md. Imtaiyaz Hassan & Jae-June Dong. (2022) Investigating the Mechanism of Inhibition of Cyclin-Dependent Kinase 6 Inhibitory Potential by Selonsertib: Newer Insights Into Drug Repurposing. Frontiers in Oncology 12.
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Amad Uddin, Sonal Gupta, Taj Mohammad, Diksha Shahi, Afzal Hussain, Mohamed F. Alajmi, Hesham R. El-Seedi, Imtaiyaz Hassan, Shailja Singh & Mohammad Abid. (2022) Target-Based Virtual Screening of Natural Compounds Identifies a Potent Antimalarial With Selective Falcipain-2 Inhibitory Activity. Frontiers in Pharmacology 13.
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Mohd Shahnawaz Khan, Moyad Shahwan, Anas Shamsi, Fahad A. Alhumaydhi, Suliman A. Alsagaby, Waleed Al Abdulmonem, Bekhzod Abdullaev & Dharmendra Kumar Yadav. (2022)
Elucidating the Interactions of Fluoxetine with Human Transferrin Employing Spectroscopic, Calorimetric, and
In Silico
Approaches: Implications of a Potent Alzheimer’s Drug
. ACS Omega 7:10, pages 9015-9023.
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Manzar Alam, Ghulam Md Ashraf, Kayenat Sheikh, Anish Khan, Sabeeha Ali, Md. Meraj Ansari, Mohd Adnan, Visweswara Rao Pasupuleti & Md. Imtaiyaz Hassan. (2022) Potential Therapeutic Implications of Caffeic Acid in Cancer Signaling: Past, Present, and Future. Frontiers in Pharmacology 13.
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Saleha Anwar, Debarati DasGupta, Alaa Shafie, Fahad A. Alhumaydhi, Suliman A. Alsagaby, Moyad Shahwan, Farah Anjum, Waleed Al Abdulmonem, Sharaf E. Sharaf & Md. Imtaiyaz Hassan. (2022) Implications of tempol in pyruvate dehydrogenase kinase 3 targeted anticancer therapeutics: Computational, spectroscopic, and calorimetric studies. Journal of Molecular Liquids 350, pages 118581.
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Sabeeha Ali, Manzar Alam, Fatima Khatoon, Urooj Fatima, Abdelbaset Mohamed Elasbali, Mohd Adnan, Asimul Islam, Md. Imtaiyaz Hassan, Mejdi Snoussi & Vincenzo De Feo. (2022) Natural products can be used in therapeutic management of COVID-19: Probable mechanistic insights. Biomedicine & Pharmacotherapy 147, pages 112658.
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Shoaib Alam, Taj Mohammad, Rayees A. Padder, Md. Imtaiyaz Hassan & Mohammad Husain. (2021) Thymoquinone and quercetin induce enhanced apoptosis in non‐small cell lung cancer in combination through the Bax/Bcl2 cascade. Journal of Cellular Biochemistry 123:2, pages 259-274.
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Faez Iqbal Khan, Fakhrul Hassan & Dakun Lai. (2022) In Silico Studies on Psilocybin Drug Derivatives Against SARS-CoV-2 and Cytokine Storm of Human Interleukin-6 Receptor. Frontiers in Immunology 12.
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Narendran Annadurai & Viswanath Das. 2022. Protein Kinase Inhibitors. Protein Kinase Inhibitors
571
596
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Manzar Alam, Ahmad Abu Turab Naqvi & Md. Imtaiyaz Hassan. 2022. Systems Biomedicine Approaches in Cancer Research. Systems Biomedicine Approaches in Cancer Research
97
114
.
Alaa Shafie, Shama Khan, Zehra, Taj Mohammad, Farah Anjum, Gulam Mustafa Hasan, Dharmendra Kumar Yadav & Md. Imtaiyaz Hassan. (2021) Identification of Phytoconstituents as Potent Inhibitors of Casein Kinase-1 Alpha Using Virtual Screening and Molecular Dynamics Simulations. Pharmaceutics 13:12, pages 2157.
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Liyuan Zhu, Shuiping Zhao & Wang Zhao. (2021) Potential Regulatory Role of lncRNA-miRNA-mRNA in Coronary Artery Disease (CAD). International Heart Journal 62:6, pages 1369-1378.
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Mohamed F. AlAjmi, Shama Khan, Arunabh Choudhury, Taj Mohammad, Saba Noor, Afzal Hussain, Wenying Lu, Mathew Suji Eapen, Vrushali Chimankar, Philip M Hansbro, Sukhwinder Singh Sohal, Abdelbaset Mohamed Elasbali & Md. Imtaiyaz Hassan. (2021) Impact of Deleterious Mutations on Structure, Function and Stability of Serum/Glucocorticoid Regulated Kinase 1: A Gene to Diseases Correlation. Frontiers in Molecular Biosciences 8.
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Anas Shamsi, Moyad Shahwan, Fahad A. Alhumaydhi, Ameen S.S. Alwashmi, Mohammad Abdullah Aljasir, Suliman A. Alsagaby, Waleed Al Abdulmonem, Md. Imtaiyaz Hassan & Asimul Islam. (2021) Spectroscopic, calorimetric and in silico insight into the molecular interactions of Memantine with human transferrin: Implications of Alzheimer's drugs. International Journal of Biological Macromolecules 190, pages 660-666.
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Fahad A. Alhumaydhi, Mohammad A. Aljasir, Abdullah S.M. Aljohani, Suliman A. Alsagaby, Ameen S.S. Alwashmi, Moyad Shahwan, Md. Imtaiyaz Hassan, Asimul Islam & Anas Shamsi. (2021) Probing the interaction of memantine, an important Alzheimer's drug, with human serum albumin: In silico and in vitro approach. Journal of Molecular Liquids 340, pages 116888.
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Mohd Umair, Shama Khan, Taj Mohammad, Alaa Shafie, Farah Anjum, Asimul Islam & Md. Imtaiyaz Hassan. (2021) Impact of single amino acid substitution on the structure and function of TANK‐binding kinase‐1. Journal of Cellular Biochemistry 122:10, pages 1475-1490.
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Saleha Anwar, Shama Khan, Anas Shamsi, Farah Anjum, Alaa Shafie, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2021) Structure‐based investigation of MARK4 inhibitory potential of Naringenin for therapeutic management of cancer and neurodegenerative diseases. Journal of Cellular Biochemistry 122:10, pages 1445-1459.
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Abdolkarim Farrokhzadeh, Farideh Badichi Akher & Timothy J. Egan. (2021)
Molecular Mechanism Exploration of Potent Fluorinated PI3K Inhibitors with a Triazine Scaffold: Unveiling the Unusual Synergistic Effect of Pyridine-to-Pyrimidine Ring Interconversion and CF
3
Defluorination
. The Journal of Physical Chemistry B 125:36, pages 10072-10084.
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Farah AnjumTaj Mohammad, Abdulraheem Ali AlmalkiOmar AkhtarBekhzod AbdullaevMd. Imtaiyaz Hassan. (2021) Phytoconstituents and Medicinal Plants for Anticancer Drug Discovery: Computational Identification of Potent Inhibitors of PIM1 Kinase. OMICS: A Journal of Integrative Biology 25:9, pages 580-590.
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Huan Long, Xiaolong Hu, Baolin Wang, Quan Wang, Rong Wang, Shumeng Liu, Fei Xiong, Zhenzhou Jiang, Xiao-Qi Zhang, Wen-Cai Ye & Hao Wang. (2021) Discovery of Novel Apigenin–Piperazine Hybrids as Potent and Selective Poly (ADP-Ribose) Polymerase-1 (PARP-1) Inhibitors for the Treatment of Cancer. Journal of Medicinal Chemistry 64:16, pages 12089-12108.
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Farah Anjum, Fatima AliTaj Mohammad, Alaa Shafie, Omar AkhtarBekhzod AbdullaevImtaiyaz Hassan. (2021) Discovery of Natural Compounds as Potential Inhibitors of Human Carbonic Anhydrase II: An Integrated Virtual Screening, Docking, and Molecular Dynamics Simulation Study. OMICS: A Journal of Integrative Biology 25:8, pages 513-524.
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Mohd Yousuf, Anas Shamsi, Aarfa Queen, Mohd Shahbaaz, Parvez Khan, Afzal Hussain, Mohamed F. Alajmi, Qazi M. Rizwanul Haque & Md. Imtaiyaz Hassan. (2021) Targeting cyclin‐dependent kinase 6 by vanillin inhibits proliferation of breast and lung cancer cells: Combined computational and biochemical studies. Journal of Cellular Biochemistry 122:8, pages 897-910.
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Muthu Kumar T, Rohini K, Nivya James, Shanthi V & Ramanathan K. (2021) Discovery of potent Covid‐19 main protease inhibitors using integrated drug‐repurposing strategy. Biotechnology and Applied Biochemistry 68:4, pages 712-725.
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Faez Iqbal Khan, Tongzhou Kang, Haider Ali & Dakun Lai. (2021) Remdesivir Strongly Binds to RNA-Dependent RNA Polymerase, Membrane Protein, and Main Protease of SARS-CoV-2: Indication From Molecular Modeling and Simulations. Frontiers in Pharmacology 12.
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Omnia Hesham Abdelhafez, John Refaat Fahim, Ramy R. El Masri, M. Alaraby Salem, Samar Yehia Desoukey, Safwat Ahmed, Mohamed Salah Kamel, Sheila Marie Pimentel-Elardo, Justin R. Nodwell & Usama Ramadan Abdelmohsen. (2021)
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Sagar Batra, Puranjaya Pancholi, Mrinalini Roy, Sanket Kaushik, Anupam Jyoti, Kuldeep Verma & Vijay Kumar Srivastava. (2021)
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Arunabh Choudhury, Taj Mohammad, Nikhil Samarth, Afzal Hussain, Md. Tabish Rehman, Asimul Islam, Mohamed F. Alajmi, Shailza Singh & Md. Imtaiyaz Hassan. (2021) Structural genomics approach to investigate deleterious impact of nsSNPs in conserved telomere maintenance component 1. Scientific Reports 11:1.
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Shilpi Singh, Ashish Meena, Suaib Luqman & Abha Meena. (2021) Acacetin and pinostrobin as a promising inhibitor of cancer-associated protein kinases. Food and Chemical Toxicology 151, pages 112091.
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Anuraj Nayarisseri, Ravina Khandelwal, Poonam Tanwar, Maddala Madhavi, Diksha Sharma, Garima Thakur, Alejandro Speck-Planche & Sanjeev Kumar Singh. (2021) Artificial Intelligence, Big Data and Machine Learning Approaches in Precision Medicine & Drug Discovery. Current Drug Targets 22:6, pages 631-655.
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Deeba Shamim Jairajpuri, Afzal Hussain, Khalida Nasreen, Taj Mohammad, Farah Anjum, Md. Tabish Rehman, Gulam Mustafa Hasan, Mohamed F. Alajmi & Md. Imtaiyaz Hassan. (2021) Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations. Saudi Journal of Biological Sciences 28:4, pages 2423-2431.
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Manish Rana, Rizwan Arif, Faez Iqbal Khan, Vikas Maurya, Raja Singh, Md Imam Faizan, Shama Yasmeen, Sajad Hussain Dar, Raquib Alam, Ankita Sahu, Tanveer Ahmad & Rahisuddin. (2021) Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies. Bioorganic Chemistry 108, pages 104665.
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Pobitra Borah, Sangeeta Hazarika, Satyendra Deka, Katharigatta N. Venugopala, Anroop B. Nair, Mahesh Attimarad, Nagaraja Sreeharsha & Raghu P. Mailavaram. (2020) Application of Advanced Technologies in Natural Product Research: A Review with Special Emphasis on ADMET Profiling. Current Drug Metabolism 21:10, pages 751-767.
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Taj Mohammad, Mohd. Amir, Kartikay Prasad, Sagar Batra, Vijay Kumar, Afzal Hussain, Md. Tabish Rehman, Mohamed F. AlAjmi & Md. Imtaiyaz Hassan. (2020) Impact of amino acid substitution in the kinase domain of Bruton tyrosine kinase and its association with X-linked agammaglobulinemia. International Journal of Biological Macromolecules 164, pages 2399-2408.
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Gizachew Muluneh Amera, Rameez Jabeer Khan, Amita Pathak, Rajat Kumar Jha, Monika Jain, Jayaraman Muthukumaran & Amit Kumar Singh. (2020) Structure based drug designing and discovery of promising lead molecules against UDP-N-acetylenolpyruvoylglucosamine reductase (MurB): A potential drug target in multi-drug resistant Acinetobacter baumannii. Journal of Molecular Graphics and Modelling 100, pages 107675.
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Taj Mohammad, Anas Shamsi, Saleha Anwar, Mohd. Umair, Afzal Hussain, Md. Tabish Rehman, Mohamed F. AlAjmi, Asimul Islam & Md. Imtaiyaz Hassan. (2020) Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy. Virus Research 288, pages 198102.
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Faez Iqbal Khan, Preeti Gupta, Sonam Roy, Naved Azum, Khalid A. Alamry, Abdullah M. Asiri, Dakun Lai & Md. Imtaiyaz Hassan. (2020) Mechanistic insights into the urea-induced denaturation of human sphingosine kinase 1. International Journal of Biological Macromolecules 161, pages 1496-1505.
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Amad Uddin, Vigyasa Singh, Iram Irfan, Taj Mohammad, Rahul Singh Hada, Md Imtaiyaz Hassan, Mohammad Abid & Shailja Singh. (2020) Identification and structure–activity relationship (SAR) studies of carvacrol derivatives as potential anti-malarial against Plasmodium falciparum falcipain-2 protease. Bioorganic Chemistry 103, pages 104142.
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Anas Shamsi, Azaj Ahmed, Mohd Shahnawaz Khan, Moyad Al Shahwan, Fohad Mabood Husain & Bilqees Bano. (2020) Understanding the binding between Rosmarinic acid and serum albumin: In vitro and in silico insight. Journal of Molecular Liquids 311, pages 113348.
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Preeti Gupta, Shama Khan, Zeynab Fakhar, Afzal Hussain, Md. Tabish Rehman, Mohamed F. AlAjmi, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Identification of Potential Inhibitors of Calcium/Calmodulin-Dependent Protein Kinase IV from Bioactive Phytoconstituents. Oxidative Medicine and Cellular Longevity 2020, pages 1-14.
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Saleha Anwar, Anas Shamsi, Mohd Shahbaaz, Aarfa Queen, Parvez Khan, Gulam Mustafa Hasan, Asimul Islam, Mohamed F. Alajmi, Afzal Hussain, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Rosmarinic Acid Exhibits Anticancer Effects via MARK4 Inhibition. Scientific Reports 10:1.
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Sonam Roy, Amarjyoti Das Mahapatra, Taj Mohammad, Preeti Gupta, Mohamed F. Alajmi, Afzal Hussain, Md. Tabish Rehman, Bhaskar Datta & Md. Imtaiyaz Hassan. (2020) Design and Development of Novel Urea, Sulfonyltriurea, and Sulfonamide Derivatives as Potential Inhibitors of Sphingosine Kinase 1. Pharmaceuticals 13:6, pages 118.
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Ahmad Abu Turab Naqvi, Gulam Mustafa Hasan & Md. Imtaiyaz Hassan. (2020) Targeting Tau Hyperphosphorylation via Kinase Inhibition: Strategy to Address Alzheimer's Disease. Current Topics in Medicinal Chemistry 20:12, pages 1059-1073.
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Nashrah Sharif Khan, Parvez Khan, Afreen Inam, Kamal Ahmad, Mohd. Yousuf, Asimul Islam, Sher Ali, Amir Azam, Mohammad Husain & Md. Imtaiyaz Hassan. (2020) Discovery of 4-(2-(dimethylamino)ethoxy)benzohydrazide derivatives as prospective microtubule affinity regulating kinase 4 inhibitors. RSC Advances 10:34, pages 20129-20137.
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Anas Shamsi, Saleha Anwar, Taj Mohammad, Mohamed F. Alajmi, Afzal Hussain, Md. Tabish Rehman, Gulam Mustafa Hasan, Asimul Islam & Md. Imtaiyaz Hassan. (2020) MARK4 Inhibited by AChE Inhibitors, Donepezil and Rivastigmine Tartrate: Insights into Alzheimer’s Disease Therapy. Biomolecules 10:5, pages 789.
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Saleha Anwar, Taj Mohammad, Anas Shamsi, Aarfa Queen, Shahnaz Parveen, Suaib Luqman, Gulam Mustafa Hasan, Khalid A. Alamry, Naved Azum, Abdullah M. Asiri & Md. Imtaiyaz Hassan. (2020) Discovery of Hordenine as a Potential Inhibitor of Pyruvate Dehydrogenase Kinase 3: Implication in Lung Cancer Therapy. Biomedicines 8:5, pages 119.
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Vigyasa Singh, Rahul Singh Hada, Amad Uddin, Babita Aneja, Mohammad Abid, Kailash C. Pandey & Shailja Singh. (2020) Inhibition of Hemoglobin Degrading Protease Falcipain-2 as a Mechanism for Anti-Malarial Activity of Triazole-Amino Acid Hybrids. Current Topics in Medicinal Chemistry 20:5, pages 377-389.
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Christian Bailly. (2020) Targets and pathways involved in the antitumor activity of citral and its stereo-isomers. European Journal of Pharmacology 871, pages 172945.
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Taj Mohammad, Shiza Siddiqui, Anas Shamsi, Mohamed F. Alajmi, Afzal Hussain, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies. Molecules 25:4, pages 823.
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Taj Mohammad, Sagar Batra, Rashmi Dahiya, Mohammad Hassan Baig, Irfan Ahmad Rather, Jae-June Dong & Imtaiyaz Hassan. (2019) Identification of High-Affinity Inhibitors of Cyclin-Dependent Kinase 2 Towards Anticancer Therapy. Molecules 24:24, pages 4589.
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Preeti Gupta, Taj Mohammad, Rashmi Dahiya, Sonam Roy, Omar Mohammed Ali Noman, Mohamed F. Alajmi, Afzal Hussain & Md. Imtaiyaz Hassan. (2019) Evaluation of binding and inhibition mechanism of dietary phytochemicals with sphingosine kinase 1: Towards targeted anticancer therapy. Scientific Reports 9:1.
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Zhi-Gang Sun, Jian-Hua Liu, Jin-Mai Zhang & Yong Qian. (2019) Research Progress of Axl Inhibitors. Current Topics in Medicinal Chemistry 19:15, pages 1338-1349.
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Huma Naz, Mohd. Tarique, Shahzaib Ahamad, Mohamed F. Alajmi, Afzal Hussain, Md. Tabish Rehman, Suaib Luqman & Md. Imtaiyaz Hassan. (2019) Hesperidin‐CAMKIV interaction and its impact on cell proliferation and apoptosis in the human hepatic carcinoma and neuroblastoma cells. Journal of Cellular Biochemistry 120:9, pages 15119-15130.
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Parvez Khan, Aarfa Queen, Taj Mohammad, Smita, Nashrah Sharif Khan, Zubair Bin Hafeez, Md. Imtaiyaz Hassan & Sher Ali. (2019) Identification of α-Mangostin as a Potential Inhibitor of Microtubule Affinity Regulating Kinase 4. Journal of Natural Products 82:8, pages 2252-2261.
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Xianyan Shen, Xuesha Liu, Shunli Wan, Xin Fan, Huaiyu He, Rong Wei, Wenchen Pu, Yong Peng & Chun Wang. (2019) Discovery of Coumarin as Microtubule Affinity-Regulating Kinase 4 Inhibitor That Sensitize Hepatocellular Carcinoma to Paclitaxel. Frontiers in Chemistry 7.
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