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Lina Eltaib & Abdulrahim A. Alzain. (2023) Targeting the omicron variant of SARS-CoV-2 with phytochemicals from Saudi medicinal plants: molecular docking combined with molecular dynamics investigations. Journal of Biomolecular Structure and Dynamics 41:19, pages 9732-9744.
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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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Meet Parmar, Ritik Thumar, Bhumi Patel, Mohd Athar, Prakash C. Jha & Dhaval Patel. (2022) Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations. Structural Chemistry 34:4, pages 1309-1326.
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Nadjah Belattar, Ratiba Mekkiou, Adel Krid & Abdelhamid Djekoun. (2023)
Computational investigation of
Arbutus serratifolia
Salisb molecules as new potential SARS-CoV-2 inhibitors
. Physical Sciences Reviews 0:0.
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Shaima Hasan, Kawthar Kayed, Rose Ghemrawi, Nezar Al Bataineh, Radwa E. Mahgoub, Rola Audeh, Raghad Aldulaymi, Noor Atatreh & Mohammad A. Ghattas. (2023) Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors. Molecules 28:7, pages 3000.
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Mark Tristan Quimque, Kin Israel Notarte, Xela Amor Adviento, Mikhail Harvey Cabunoc, Von Novi de Leon, Felippe Steven Louis delos Reyes, Eiron John Lugtu, Joe Anthony Manzano, Sofia Nicole Monton, John Emmanuel Muñoz, Katherine Denise Ong, Delfin Yñigo Pilapil, Vito Roque, Sophia Morgan Tan, Justin Allen Lim & Allan Patrick Macabeo. (2023) Polyphenolic Natural Products Active In Silico Against SARS-CoV-2 Spike
Receptor Binding Domains and Non-structural Proteins - A Review. Combinatorial Chemistry & High Throughput Screening 26:3, pages 459-488.
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Hong Li, Akari Komori, Mingdi Li, Xiaomei Chen, Angela Wei Hong Yang, Xiaomin Sun, Yanyan Liu, Andrew Hung, Xiaoshan Zhao & Lin Zhou. (2023) Multi-ligand molecular docking, simulation, free energy calculations and wavelet analysis of the synergistic effects between natural compounds baicalein and cubebin for the inhibition of the main protease of SARS-CoV-2. Journal of Molecular Liquids 374, pages 121253.
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Nisekhoto Nisa, Borgohain Rasmita, Chettri Arati, Chetia Uditraj, Rajkonwar Siddhartha, Roy Dinata, Baishya Bhanushree, Rema Momin Bidanchi, Bose Manikandan, Saeed Ahmed Laskar, Giri Abinash, Buragohain Pori, Vikas Kumar Roy & Guruswami Gurusubramanian. (2023) Repurposing of phyto-ligand molecules from the honey bee products for Alzheimer’s disease as novel inhibitors of BACE-1: small molecule bioinformatics strategies as amyloid-based therapy. Environmental Science and Pollution Research 30:17, pages 51143-51169.
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Julia Langeder, Kristin Döring, Hannes Schmietendorf, Ulrike Grienke, Michaela Schmidtke & Judith M. Rollinger. (2022)
1
H NMR-Based Biochemometric Analysis of
Morus alba
Extracts toward a Multipotent Herbal Anti-Infective
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Zixuan Zhao, Yinghong Ma, Xiangyuan Li, Susan L. Morris-Natschke, Zhaocui Sun, Zhonghao Sun, Guoxu Ma, Zhengqi Dong, Xiaohong Zhao, Meihua Yang, Xudong Xu, Kuohsiung Lee, Haifeng Wu & Chinho Chen. (2023) Anti-HIV Potential of Beesioside I Derivatives as Maturation Inhibitors: Synthesis, 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations. International Journal of Molecular Sciences 24:2, pages 1430.
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Mingzhu Li, Yuan Chen, Lijuan Wang, Chujie Lu, Peiying Chen, Yuanling Jin, Jiacong Li, Fei Gao, Zhuo Shang & Wei Lin. (2022) Investigations into the antibacterial effects and potential mechanism of gambogic acid and neogambogic acid. Frontiers in Microbiology 13.
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Ravichandran Veerasamy & Rohini Karunakaran. (2022) Molecular docking unveils the potential of andrographolide derivatives against COVID-19: an in silico approach. Journal of Genetic Engineering and Biotechnology 20:1.
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Meet Parmar, Ritik Thumar, Jigar Sheth & Dhaval Patel. (2022) Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches. Structural Chemistry 33:6, pages 2243-2260.
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Dylan Brunt, Phillip M. Lakernick & Chun Wu. (2022) Discovering new potential inhibitors to SARS-CoV-2 RNA dependent RNA polymerase (RdRp) using high throughput virtual screening and molecular dynamics simulations. Scientific Reports 12:1.
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Aekkhaluck Intharuksa, Warunya Arunotayanun, Wipawadee Yooin & Panee Sirisa-ard. (2022) A Comprehensive Review of Andrographis paniculata (Burm. f.) Nees and Its Constituents as Potential Lead Compounds for COVID-19 Drug Discovery. Molecules 27:14, pages 4479.
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Neetu Agrawal & Ahsas Goyal. (2022) Potential Candidates against COVID-19 Targeting RNA-Dependent RNA
Polymerase: A Comprehensive Review. Current Pharmaceutical Biotechnology 23:3, pages 396-419.
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Bathula Siva Kumar, Singh Anuragh, Ananth Kumar Kammala & Kaliappan Ilango. (2022) Computer Aided Drug Design Approach to Screen Phytoconstituents of Adhatoda vasica as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme. Life 12:2, pages 315.
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Michela Luisa De Pellegrin, Anette Rohrhofer, Philipp Schuster, Barbara Schmidt, Philipp Peterburs & André Gessner. (2021) The potential of herbal extracts to inhibit SARS-CoV-2: a pilot study. Clinical Phytoscience 7:1.
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Archana Mishra, Haq Abdul Shaik, Rakesh Kumar Sinha & Bakht Ramin Shah. (2021) Andrographolide: A Herbal-Chemosynthetic Approach for Enhancing Immunity, Combating Viral Infections, and Its Implication on Human Health. Molecules 26:22, pages 7036.
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Priyanka Nath & Arun Goyal. (2021) Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans. Journal of Molecular Modeling 27:4.
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