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A. K. M. Moyeenul Huq, Miah Roney, Abdul Rashid Issahaku, Suhaila Sapari, Fazira Ilyana Abdul Razak, Mahmoud E. S. Soliman, Mohd Fadhlizil Fasihi Mohd Aluwi & Saiful Nizam Tajuddin. (2023) Selected phytochemicals of Momordica charantia L. as potential anti-DENV-2 through the docking, DFT and molecular dynamic simulation. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Moulay Ahfid El Alaouy, Marwa Alaqarbeh, Mohamed Ouabane, Hanane Zaki, Mohamed ElBouhi, Hassan Badaoui, Youness Moukhliss, Abdelouahid Sbai, Hamid Maghat, Tahar Lakhlifi & Mohammed Bouachrine. (2023) Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Shima Hashemi, Hassan Seradj, Saman Zare Gheshlaghi, Marzieh Behrouz, Asiyeh Shahraki & Leila Emami. (2023) Computational studies of Salvurmin A and Salvurmin B, two ursane triterpenoids of Salvia Urmiensis as anti-cancer agents: molecular docking, molecular dynamic simulation, and DFT and ADMET analysis. Molecular Physics 0:0.
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Mandeep Chouhan, Prashant Kumar Tiwari, Mahmoud Moustafa, Kundan Kumar Chaubey, Arti Gupta, Rajeev Kumar, Amaresh Kumar Sahoo, Esam I. Azhar, Vivek Dhar Dwivedi & Sanjay Kumar. (2023) Inhibition of Mycobacterium tuberculosis resuscitation-promoting factor B (RpfB) by microbially derived natural compounds: a computational study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Alhumaidi B. Alabbas. (2023) Identification of promising methionine aminopeptidase enzyme inhibitors: A combine study of comprehensive virtual screening and dynamics simulation study. Saudi Pharmaceutical Journal 31:9, pages 101745.
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Emmanuel E.D. Okon, Daniel Oche, Ini U. Bassey, Wilfred Emori, Musa Runde, Suhailah W. Qader, Uwamere O. Edeghor, Michael Beshel, Amanda-Lee E. Manicum & Hitler Louis. (2023) Isolation, vibrational analysis, quantum chemical studies, nature of bonding, and molecular docking studies of triterpenoid isolates from Ganoderma lucidum as potent typhoid fever agent. Journal of the Indian Chemical Society 100:8, pages 101065.
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Linan Zhao, Le Fu, Guangping Li, Yongxin Yu, Juan Wang, Haoran Liang, Mao Shu, Zhihua Lin & Yuanqiang Wang. (2022) Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors. Molecular Diversity 27:3, pages 1123-1140.
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Timoteo Delgado-Maldonado, Antonio Moreno-Herrera, Gerard Pujadas, Lenci K. Vázquez-Jiménez, Alonzo González-González & Gildardo Rivera. (2023) Recent advances in the development of methyltransferase (MTase) inhibitors against (re)emerging arboviruses diseases dengue and Zika. European Journal of Medicinal Chemistry 252, pages 115290.
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Kajalben B. Patel, Sudipta Mukherjee, Hardik Bhatt, Dhanji Rajani, Iqrar Ahmad, Harun Patel & Premlata Kumari. (2023) Synthesis, docking, and biological investigations of new coumarin-piperazine hybrids as potential antibacterial and anticancer agents. Journal of Molecular Structure 1276, pages 134755.
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Soumya Gulab Katre, Alpana Jagdish Asnani, Kumar Pratyush, Nilima Gangadhar Sakharkar, Ashwini Gajanan Bhope, Kanchan Tekram Sawarkar & Vaibhav Santosh Nimbekar. (2022) Review on development of potential inhibitors of SARS-CoV-2 main protease (MPro). Future Journal of Pharmaceutical Sciences 8:1.
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Soghra Khabnadideh, Aida solhjoo, Reza Heidari, Leila Amiri Zirtol, Amirhossein Sakhteman, Zahra Rezaei, Elaheh Babaei, Samaneh Rahimi & Leila Emami. (2022) Efficient synthesis of 1,3-naphtoxazine derivatives using reusable magnetic catalyst (GO-Fe3O4–Ti(IV)): anticonvulsant evaluation and computational studies. BMC Chemistry 16:1.
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Weiyi Qian, Guang-Feng Zhou, Xintong Ge, Jian-Xia Xue, Chang-Bo Zheng, Liu-Meng Yang, Xue-Rong Gu, Chunyan Li, Si-Dong Xiong, Yong-Tang Zheng & Guo-Chun Zhou. (2022) Discovery of dehydroandrographolide derivatives with C19 hindered ether as potent anti-ZIKV agents with inhibitory activities to MTase of ZIKV NS5. European Journal of Medicinal Chemistry 243, pages 114710.
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Leila Emami, Soghra Khabnadideh, Zahra Faghih, Farnoosh Farahvasi, Fatemeh Zonobi, Saman Zare Gheshlaghi, Shadi Daili, Ali Ebrahimi & Zeinab Faghih. (2022) Synthesis, biological evaluation, and computational studies of some novel quinazoline derivatives as anticancer agents. BMC Chemistry 16:1.
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Shobana Sundar, Shanmughavel Piramanayagam & Jeyakumar Natarajan. (2022) A review on structural genomics approach applied for drug discovery against three vector-borne viral diseases: Dengue, Chikungunya and Zika. Virus Genes 58:3, pages 151-171.
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Sanjay Kumar, Pradipta Paul, Pardeep Yadav, Ridhima Kaul, S.S. Maitra, Saurabh Kumar Jha & Ali Chaari. (2022) A multi-targeted approach to identify potential flavonoids against three targets in the SARS-CoV-2 life cycle. Computers in Biology and Medicine 142, pages 105231.
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Amir Hossein Arshia, Shayan Shadravan, Aida Solhjoo, Amirhossein Sakhteman & Ashkan Sami. (2021) De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations. Computers in Biology and Medicine 139, pages 104967.
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Vivek Dhar Dwivedi, Ankita Singh, Sherif Aly El-Kafraway, Thamir A. Alandijany, Arwa A. Faizo, Leena Hussein Bajrai, Mohammad Amjad Kamal & Esam Ibraheem Azhar. (2021) Mechanistic insights into the Japanese encephalitis virus RNA dependent RNA polymerase protein inhibition by bioflavonoids from Azadirachta indica. Scientific Reports 11:1.
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Duangnapa Kiriwan & Kiattawee Choowongkomon. (2021) In silico structural elucidation of the rabies RNA-dependent RNA polymerase (RdRp) toward the identification of potential rabies virus inhibitors. Journal of Molecular Modeling 27:6.
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Shiv Bharadwaj, Sherif Aly El-Kafrawy, Thamir A. Alandijany, Leena Hussein Bajrai, Altaf Ahmad Shah, Amit Dubey, Amaresh Kumar Sahoo, Umesh Yadava, Mohammad Amjad Kamal, Esam Ibraheem Azhar, Sang Gu Kang & Vivek Dhar Dwivedi. (2021) Structure-Based Identification of Natural Products as SARS-CoV-2 Mpro Antagonist from Echinacea angustifolia Using Computational Approaches. Viruses 13:2, pages 305.
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Kyung Lee, Shiv Bharadwaj, Umesh Yadava & Sang Kang. (2020) Computational and In Vitro Investigation of (-)-Epicatechin and Proanthocyanidin B2 as Inhibitors of Human Matrix Metalloproteinase 1. Biomolecules 10:10, pages 1379.
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Ashutosh Bahuguna, Srinivasan Ramalingam, Aruna Arumugam, Devarajan Natarajan & Myunghee Kim. (2020) Molecular and in silico evidences explain the anti-inflammatory effect of Trachyspermum ammi essential oil in lipopolysaccharide induced macrophages. Process Biochemistry 96, pages 138-145.
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