Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: An in silico validation for novel anti-cancer compound from lichens Balasubramanian Murugesan, Anandhi Subramanian, Subha Bakthavachalam, Kavitha Rajendran, Sowndarya Raju, Subha Gabriel Journal of Biomolecular Structure and Dynamics, 2024 Usnic acid is a marker compound produced from numerous lichens (symbiotic association of mycobiont and phycobiont) possessing higher bioavailability, potent and selective against cancer cells. Usnic acid is an underutilized and well-documented anti-cancer compound from lichens and its activity is not yet documented against cervical cancer. The main aim of the present research is to screen the anti-cancer potential of usnic acid against cervical cancer target proteins. The drug-likeness validation of usnic acid shows nil violations against all drug-likeness rules when compared with all three screened anti-cancer standard drugs and shows some violation in drug likeness prediction. Further, ADMET screening reveals usnic acids shows effective pharmacokinetic profiles with good bioactivity scores, essential for drug delivery and metabolism. DFT analysis of usnic acid reveals less energy gap (-0.1184), hardness (0.0592 eV), and high softness (16.8918 eV) scores against three anti-cancer drug DFT scores. Molecular docking study shows usnic acid possesses excellent binding affinity with all the nine screened cervical cancer target proteins with docking scores ranging from -6.9 to -9.1 kcal/mol. Three anti-cancer drugs showed docking scores with a range of -5.2 to -8.4 kcal/mol. Further, four top-scored complexes were taken for molecular dynamic simulation study reveal that usnic acid complexes (1KTZ-usnic acid and 2BIM-usnic acid) possess good simulation trajectories with cervical cancer target proteins than the selected anti-cancer drugs.Communicated by Ramaswamy H. Sarma.
RECENT SCHOLAR PUBLICATIONS
Exploring lichen-derived compounds as potential anti-cervical cancer agents an DFT and MD simulation analysis VB Balasubramanian Murugesan, Bharath Somasundram, Gopinath Samykannu ... In Silico Pharmacology 13 (114) , 2025 2025 Citations: 1
Atranorin from lichens act as potential inhibitor for cervical tumorrow proteins TGF beta and kinase enzyme CDK4/CyclinD3: An anti-cancer intervention therapy TS Balasubramanian Murugesan, Thirumalaisamy Rathinavel, R.Selva kumar, M ... International Journal of Biological Macromolecules 320 (3), 145896 , 2025 2025
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MOST CITED SCHOLAR PUBLICATIONS
Effect of α - tocopherol on salivary reactive oxygen species and trace elements in oral submucous fibrosis JH Chitra S, Balasubramaniam M Annals of Clinical Biochemistry 49 (3), 262-265 , 2012 2012 Citations: 22
Antimycobacterial activity of foliose lichens on plant and animal pathogens NP Balasubramanian M International Journal of Pharmaceutical Science and Research 5 (11), 4825-4831 , 2014 2014 Citations: 19
Molecular Insights of Anticancer Potential of Usnic Acid Towards Cervical Cancer Target Proteins: An In Silico Validation for Novel Anti-cancer Compound from Lichens SG Balasubramanian Murugesan, Anandhi.S, Subha.B, Kavitha.R, Sowndharya.R Journal of Biomolecular Structure and Dynamics 42 (18), 9475-9493 , 2024 2024 Citations: 10
Evaluation of anti-oxidant properties of Foliose lichens. M Balasubramanian, P Nirmala Journal of Chemical and Pharmaceutical Research 6 (9), 177-184 , 2014 2014 Citations: 10
Green synthesis and characterization of silver nanoparticles using Heliotropium indicum L. leaves extract and antimicrobial activity BM Gopinathan Mini Journal of Advanced Scientific Research 13 (1), 365-373 , 2022 2022 Citations: 4
Correlation analysis of phytochemicals and antioxidant activities of Heliotropium indicum leaves extracts. BM Gopinathan Mini International Journal of Pharmaceutical Science and Research 12 (8), 4386-4393 , 2021 2021 Citations: 4
Correlation between phytochemicals and antioxidant activities of different leaf extracts of Entada rheedii. LRNM Balasubramanian Journal of Plant Science Research 39 (1), 199-208 , 2023 2023 Citations: 3
A review on the pharmaceutical potential of the Genus Heliotropium (Boraginaceae). BM Gopinathan Mini European Journal of Pharmaceutical and Medical Research 7 (7), 462-471 , 2020 2020 Citations: 3
Pharmacological evaluation of Parmelioid lichen FlavoparmeliaCaperata (L) Hale with special reference to analgesic and anti-inflammatory properties LR Krishnaveni B, Balasubramanian M, Gopinath IOSR Journal of Pharmacy 8 (10), 22-29 , 2018 2018 Citations: 2
Genetic diversity and polymorphism of Acacia constrictaandAcacia farnesiana 3. Balasubramanian M International Journal of Medicobiological Research 1 (5), 267-277 , 2012 2012 Citations: 2
Salivary analysis of reactive oxygen species in Oral Submucous Fibrosis and Oral Squamous Cell Carcinoma patients CS 1. Balasubramanian M International Journal of Biosciences 2 (2), 36-44 , 2012 2012 Citations: 2
Exploring lichen-derived compounds as potential anti-cervical cancer agents an DFT and MD simulation analysis VB Balasubramanian Murugesan, Bharath Somasundram, Gopinath Samykannu ... In Silico Pharmacology 13 (114) , 2025 2025 Citations: 1
Atranorin from lichens act as potential inhibitor for cervical tumorrow proteins TGF beta and kinase enzyme CDK4/CyclinD3: An anti-cancer intervention therapy TS Balasubramanian Murugesan, Thirumalaisamy Rathinavel, R.Selva kumar, M ... International Journal of Biological Macromolecules 320 (3), 145896 , 2025 2025
Remote sensing & sensor for treatment of crops based on Nanofertilizer. AS Murugesan Balasubramanian, Apurva Dilip Fuladi, Arpit Srivastava, Piyush ... 2024
A Text Book of Fundamentals of Biochemistry and Cell Biology DMB Dr.K.Gopi 2024
A Text Book of Plant Biochemical Therapeutics and Research Methodology for Biologists DMB Dr.K.Gopi 2024
Studies on Genetic Diversity and Polymorphism of Acacia constricta and Acacia farnesiana M Balasubramanian Research Advances in Microbiology and Biotechnology , 2023 2023
In Vitro Assessment of Free Radicals and Trace Metal Species in Salivary Secretions: A rapid Detection Method for the Prognosis of Oral Precancerous Cancerous Conditions B M Cutting Edge Research in Biology , 2023 2023
A Textbook of Nanobiotechnology - Concepts, Techniques and its Applications KS S.Anandhi, M.Balasubramanian, S.G.Prabhakaran 2023
Biosensors and its applications DM Kavitha K, Baskar M, Balasubramanian M Innovative trends in biologicalscience , 2023 2023