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Citations (33)
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Sunil Kumar, Sounok Sengupta, Iqra Ali, Manoj K. Gupta, H. Lalhlenmawia, Shavkatjon Azizov & Deepak Kumar. (2023) Identification and exploration of quinazoline-1,2,3-triazole inhibitors targeting EGFR in lung cancer. Journal of Biomolecular Structure and Dynamics 41:21, pages 11353-11372.
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Chai Xin Yu, Jian Wei Tan, Kamal Rullah, Syahrul Imran & Chau Ling Tham. (2023) Insight parameter drug design for human β-tryptase inhibition integrated molecular docking, QSAR, molecular dynamics simulation, and pharmacophore modelling studies of α-keto-[1,2,4]-oxadiazoles. Journal of Biomolecular Structure and Dynamics 41:22, pages 12978-12996.
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V. Alagarsamy, P. Shyam Sundar, V. Raja Solomon, B. Narendhar, M. T. Sulthana, Kotha Rohitha, Sangeeta Dhanwar, A. Dharshini Aishwarya & S. Murugesan. (2023) Pharmacophore modelling-based drug repurposing approaches for monkeypox therapeutics. Journal of Biomolecular Structure and Dynamics 41:20, pages 10678-10689.
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Priya Petchimuthu, Chandu Ala, Selvaraj Kunjiappan, Parasuraman Pavadai, Murugesan Sankaranarayanan, Sureshbabu Ram Kumar Pandian & Krishnan Sundar. (2023) Pharmacoinformatics-based identification of phytochemicals from Solanum torvum Swartz. fruits as potential inhibitors for MAPK14 protein. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Deepak Pradhan, Prativa Biswasroy, Dipak Kumar Sahu, Goutam Ghosh & Goutam Rath. (2023) Isolation and structure elucidation of a steroidal moiety from Withania somnifera and in silico evaluation of antimalarial efficacy against artemisinin resistance Plasmodium falciparum kelch 13 protein. Journal of Biomolecular Structure and Dynamics 41:11, pages 4993-5006.
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Vasuki Selvaraj, Thirumalaisamy Rathinavel, Subramanian Ammashi & Muhammad Nasir Iqbal. (2023) Polyphenolic Phytochemicals Exhibit Promising SARS-COV-2 Papain Like Protease (PLpro) Inhibition Validated through a Computational Approach. Polycyclic Aromatic Compounds 43:6, pages 5545-5566.
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Adebowale A. Alade, Samad A. Ahmed, Somdutt Mujwar, Babatomiwa Kikiowo, Precious A. Akinnusi, Samuel O. Olubode, Oluwafeyisayomi M. Olufemi & Abass A. Ohilebo. (2023) Identification of levomenthol derivatives as potential dipeptidyl peptidase-4 inhibitors: a comparative study with gliptins. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-19.
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Taner Erdogan. (2023) In-silico investigation of some recent natural compounds for their potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study. Journal of Biomolecular Structure and Dynamics 41:6, pages 2448-2465.
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James H. Zothantluanga, Mohnad Abdalla, Mithun Rudrapal, Qiang Tian, Dipak Chetia & Jin Li. (2023) Computational Investigations for Identification of Bioactive Molecules from Baccaurea ramiflora and Bergenia ciliata as Inhibitors of SARS-CoV-2 Mpro. Polycyclic Aromatic Compounds 43:3, pages 2459-2487.
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Donia Ben Salah, Ahlem Chakchouk-Mtibaa, Lotfi Mellouli, Houcine Ghalla, Waleed Koko, Sadeq M. Al-Hazmy, Lamjed Mansour, Jameel Al-Tamimi, Najet Aouled Dlala, Younes Bouazizi, Khaireddine Dridi & Naceur Hamdi. (2022) Novel 3-phenyl-1- (alkylphenyl)-9-oxa-4-azaphenanthren-10-ones as inhibitors of some enzymes: synthesis, characterization, biological evaluation and molecular docking studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Anjitha Theres Benny & Ethiraj K. Radhakrishnan. Assessing the antibiofilm activity of flavonol esters against Pseudomonas aeruginosa PAO1 biofilm: an in vitro, molecular docking, and molecular dynamics study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Abdelmoujoud Faris, Ibrahim M. Ibrahim, Radwan Alnajjar, Hanine Hadni, Mashooq Ahmad Bhat, Muhammad Yaseen, Souvik Chakraborty, Nada Alsakhen, Israa M. Shamkh, Fazal Mabood, Ahmed M. Naglah, Ihsan Ullah, Noha Ziedan & Menana Elhallaoui. QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-30.
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Articles from other publishers (21)
Sandhya Chahal, Jyoti Punia, Payal Rani, Rajvir Singh, Mayank, Parvin Kumar, Ramesh Kataria, Gaurav Joshi & Jayant Sindhu. (2023)
Development of thiazole-appended novel hydrazones as a new class of α-amylase inhibitors with anticancer assets: an
in silico
and
in vitro
approach
. RSC Medicinal Chemistry 14:4, pages 757-781.
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Gourav Rakshit & Venkatesan Jayaprakash. (2022) Tuberculosis and HIV responses threatened by nCOVID-19: A situation prompting an in silico investigation of reported MbtA inhibitors for combined inhibition of SARS-CoV-2 and HIV-TB co-infection. Structural Chemistry 34:2, pages 655-679.
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Adithyan Jayaraman, Sujatha Srinivasan, Kiran Babu Uppuluri & Santanu Kar Mahapatra. (2023) Unwinding the mechanism of macrophage repolarization potential of Oceanimonas sp. BPMS22-derived protein protease inhibitor through Toll-like receptor 4 against experimental visceral leishmaniasis. Frontiers in Cellular and Infection Microbiology 13.
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Santosh Basnet, Madhav Prasad Ghimire, Tika Ram Lamichhane, Rajendra Adhikari & Achyut Adhikari. (2023) Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis. PLOS ONE 18:3, pages e0275765.
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Vinuta Kamat, Boja Poojary, Divyaraj Puthran, Vishwa B. Das, Banoth K. Kumar, Murugesan Sankaranarayan, Gauri Shetye, Rui Ma, Scott G. Franzblau & Suresh P. Nayak. (2022)
Synthesis, antimycobacterial, cytotoxicity, anti‐inflammatory,
in silico
studies and molecular dynamics of pyrazole‐embedded thiazolidin‐4‐one hybrids
. Archiv der Pharmazie 356:3.
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Cuong Quoc Duong & Phuong Thuy Viet Nguyen. (2023) Exploration of SARS-CoV-2 Mpro Noncovalent Natural Inhibitors Using Structure-Based Approaches. ACS Omega 8:7, pages 6679-6688.
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Jie-Ru Meng, Jiazheng Liu, Lu Fu, Tong Shu, Lingzhi Yang, Xueji Zhang, Zhi-Hong Jiang & Li-Ping Bai. (2023) Anti-Entry Activity of Natural Flavonoids against SARS-CoV-2 by Targeting Spike RBD. Viruses 15:1, pages 160.
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Ibitayo Abigail Ademuwagun, Gbolahan Oladipupo Oduselu, Solomon Oladapo Rotimi & Ezekiel Adebiyi. (2023)
Pharmacophore-Aided Virtual Screening and Molecular Dynamics Simulation Identifies TrkB Agonists for Treatment of
CDKL5
-Deficiency Disorders
. Bioinformatics and Biology Insights 17, pages 117793222311582.
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Sangeeta Ballav, Kiran Bharat Lokhande, Rohit Singh Yadav, Payel Ghosh, K. V. Swamy & Soumya Basu. (2022) Exploring binding mode assessment of novel kaempferol, resveratrol, and quercetin derivatives with PPAR-α as potent drug candidates against cancer. Molecular Diversity.
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Sahabjada Siddiqui, Shivbrat Upadhyay, Rumana Ahmad, Md. Abul Barkat, Azfar Jamal, Abdulaziz S. Alothaim, Mohd. Zaheen Hassan, Mohammad Akhlaquer Rahman, Md Arshad, Tanveer Ahamad, Mohammad Faheem Khan, Hari Shankar, M. Ali, Sarjeel Kaleem & Jalal Ahmad. (2022) Interaction of Bioactive Compounds of Moringa oleifera Leaves with SARS-CoV-2 Proteins to Combat COVID-19 Pathogenesis: a Phytochemical and In Silico Analysis. Applied Biochemistry and Biotechnology 194:12, pages 5918-5944.
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Sanchita Dey, Banoth Karan Kumar, Samridhi Johri, Faheem & Sankaranarayanan Murugesan. (2022) Design and study of novel chromone and thiochromone derivatives as PfLDH inhibitors — computational approach. Structural Chemistry 33:6, pages 2063-2082.
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Leena H. Bajrai, Arwa A. Faizo, Areej A. Alkhaldy, Vivek Dhar Dwivedi & Esam I. Azhar. (2022) Repositioning of anti-dengue compounds against SARS-CoV-2 as viral polyprotein processing inhibitor. PLOS ONE 17:11, pages e0277328.
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Ossama Daoui, Souad Elkhattabi & Samir Chtita. (2022) Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach. Structural Chemistry 33:5, pages 1667-1690.
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Jignesh Prajapati, Rohit Patel, Priyashi Rao, Meenu Saraf, Rakesh Rawal & Dweipayan Goswami. (2022) Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study. Structural Chemistry 33:5, pages 1619-1643.
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Chattarin Ruchawapol, Wen-Wei Fu & Hong-Xi Xu. (2022) A review on computational approaches that support the researches on traditional Chinese medicines (TCM) against COVID-19. Phytomedicine 104, pages 154324.
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Joseph Rosy, Ewa Babkiewicz, Piotr Maszczyk, Piotr Mrówka, Banoth Kumar, Sankaranarayanan Murugesan, Selvaraj Kunjiappan & Krishnan Sundar. (2022) l-Ornithine-N5-monooxygenase (PvdA) Substrate Analogue Inhibitors for Pseudomonas aeruginosa Infections Treatment: Drug Repurposing Computational Studies. Biomolecules 12:7, pages 887.
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Pawan K. Agrawal, Chandan Agrawal & Gerald Blunden. (2022) Artemisia Extracts and Artemisinin-Based Antimalarials for COVID-19 Management: Could These Be Effective Antivirals for COVID-19 Treatment?. Molecules 27:12, pages 3828.
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Md.Maruf Hasan, Abu Rashed Md. Shawon, Abdullah Aeyas & M. Ashraf Uddin. (2022) Cyclic peptides as an inhibitor of metastasis in breast cancer targeting MMP-1: Computational approach. Informatics in Medicine Unlocked 35, pages 101128.
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Wei Yu, Xiaomin Wu, Yizhen Zhao, Chun Chen, Zhiwei Yang, Xiaochun Zhang, Jiayi Ren, Yueming Wang, Changwen Wu, Chengming Li, Rongfeng Chen, Xiaoli Wang, Weihong Zheng, Huaxin Liao & Xiaohui Yuan. (2021) Computational Simulation of HIV Protease Inhibitors to the Main Protease (Mpro) of SARS-CoV-2: Implications for COVID-19 Drugs Design. Molecules 26:23, pages 7385.
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Anil Kumar Singh, Sudheer Kumar Katari, Amineni Umamaheswari & Abhay Raj. (2021)
In silico
exploration of lignin peroxidase for unraveling the degradation mechanism employing lignin model compounds
. RSC Advances 11:24, pages 14632-14653.
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Konstantina Vougogiannopoulou, Angela Corona, Enzo Tramontano, Michael N. Alexis & Alexios-Leandros Skaltsounis. (2021) Natural and Nature-Derived Products Targeting Human Coronaviruses. Molecules 26:2, pages 448.
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