Computational and Experimental Discovery of Hemagglutinin-Targeting Agents from Populus szechuanica: Molecular Docking, Characterization, and Antiviral Potential Raje Siddiraju Upendra, Mattur Srinivasa Murthy Upamanyu, Sanjay Shrinivas Nagar, Preetham Rechihalli Shivalingappa, Sandeep Anjaneya, et al. Biomedical and Pharmacology Journal, 2025 Influenza, a highly contagious respiratory infection, continues to threaten global health with significant transmission rates and annual fatalities of 400,000. The virus's rapid mutation and genetic reassortment necessitate the development of effective antiviral drugs. Among other proteins related to the influenza virus, Hemagglutinin (HA) helps the virus to enter and invade the human body. Hence in the present study molecular docking combined with pharmacokinetic assessments was implemented to streamline drug development for the target protein Hemagglutinin (HA). A database of 24 potential compounds was screened using PubChem, followed by ADMET and drug-likeness analysis. A total of 07 ligands retrieved from PubChem database with favorable profiles were considered for the molecular docking process with hemagglutinin as the target protein through the AutoDock Vina package present in the PyRx software. The docking results identified that among the tested compounds, 5,7,4’-Trihydroxy-3-methoxyflavanone isolated from plant Populus szechuanica and retrieved from PubChem database (PubChem ID 72281) exhibited the highest docking score of -8.5 kcal/mol in comparison with standard drug Apigenin which displayed a docking score of -8.4 kcal/mol against target protein HA. Hence compound 5,7,4’-Trihydroxy-3-methoxyflavanone can be further developed as an effective drug against the influenza virus.
Computational and Experimental Discovery of Hemagglutinin-Targeting Agents from Populus szechuanica: Molecular Docking, Characterization, and Antiviral Potential RS Upendra, MSM Upamanyu, SS Nagar, PR Shivalingappa, S Anjaneya, ... Biomedical and Pharmacology Journal 18 (2) , 2025 2025
Computational identification of novel Leukotriene A4 Hydrolase (LTA4H) inhibitors as therapeutic candidates for colorectal cancer RS Upendra, P Hariprasad, K Chakki, P RS, VP Kulkarni, S Nagar, ... Journal of Integrated Science and Technology 13 (5), 1115-1115 , 2025 2025 Citations: 1
Integration of machine learning with computational drug discovery for identifying potential inhibitors against pathogens–A case study with HIV and E. coli. RS Preetham, S Mathias, H Muskan, R Ananya, SS Nagar, RS Upendra Challenges in Information, Communication and Computing Technology, 229-233 , 2025 2025
Machine Learning (IQ Tree 2) Integrated Phylogenetic Assessment Studies of Avian Influenza Virus A (H5N1) Considering Polymerase Basic Protein 1 (PB-1) Sequences MS Upamanyu, RS Preetham, RBR Varma, IM Umesh, RS Upendra, ... 2024 8th International Conference on Computational System and Information … , 2024 2024
Securing 5G-Enabled Internet of Medical Things in Healthcare: Vulnerabilities, Threats, and Architectural Framework RS Preetham, AH Nalband, U Sachin, V Chaithanya, MR Ahmed 2023 7th International Conference on Computation System and Information … , 2023 2023 Citations: 1
Phylogenetic Study of Surface Glycoprotein (S1 Spike Protein) Sequence of SARS-CoV-2 Virus RS Upendra, SS Nagar, RS Preetham, S Mathias, H Muskan, R Ananya International Conference on Emergent Converging Technologies and Biomedical … , 2023 2023 Citations: 8
MOST CITED SCHOLAR PUBLICATIONS
Phylogenetic Study of Surface Glycoprotein (S1 Spike Protein) Sequence of SARS-CoV-2 Virus RS Upendra, SS Nagar, RS Preetham, S Mathias, H Muskan, R Ananya International Conference on Emergent Converging Technologies and Biomedical … , 2023 2023 Citations: 8
Computational identification of novel Leukotriene A4 Hydrolase (LTA4H) inhibitors as therapeutic candidates for colorectal cancer RS Upendra, P Hariprasad, K Chakki, P RS, VP Kulkarni, S Nagar, ... Journal of Integrated Science and Technology 13 (5), 1115-1115 , 2025 2025 Citations: 1
Securing 5G-Enabled Internet of Medical Things in Healthcare: Vulnerabilities, Threats, and Architectural Framework RS Preetham, AH Nalband, U Sachin, V Chaithanya, MR Ahmed 2023 7th International Conference on Computation System and Information … , 2023 2023 Citations: 1
Computational and Experimental Discovery of Hemagglutinin-Targeting Agents from Populus szechuanica: Molecular Docking, Characterization, and Antiviral Potential RS Upendra, MSM Upamanyu, SS Nagar, PR Shivalingappa, S Anjaneya, ... Biomedical and Pharmacology Journal 18 (2) , 2025 2025
Integration of machine learning with computational drug discovery for identifying potential inhibitors against pathogens–A case study with HIV and E. coli. RS Preetham, S Mathias, H Muskan, R Ananya, SS Nagar, RS Upendra Challenges in Information, Communication and Computing Technology, 229-233 , 2025 2025
Machine Learning (IQ Tree 2) Integrated Phylogenetic Assessment Studies of Avian Influenza Virus A (H5N1) Considering Polymerase Basic Protein 1 (PB-1) Sequences MS Upamanyu, RS Preetham, RBR Varma, IM Umesh, RS Upendra, ... 2024 8th International Conference on Computational System and Information … , 2024 2024