Kannan R. R. Rengasamy
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View article: Deep learning-guided discovery of selective JAK2-JH2 allosteric inhibitors: integration of MLP predictive modeling, BREED-based library design, and computational validation
Deep learning-guided discovery of selective JAK2-JH2 allosteric inhibitors: integration of MLP predictive modeling, BREED-based library design, and computational validation Open
The JAK2 pseudokinase domain (JH2) is an important therapeutic target in hematologic and oncologic diseases, motivating the search for selective allosteric inhibitors. In this study, a multilayer perceptron (MLP) deep learning model was tr…
View article: Exploring Cadaba fruticosa bioactive compounds for oral cancer an in silico and in vitro approach
Exploring Cadaba fruticosa bioactive compounds for oral cancer an in silico and in vitro approach Open
This study evaluates the efficacy of phytotherapy in treating oral cancer. This study evaluated the phytocompounds extracted from Cadaba fruticosa for anticancer potential using GC-MS analysis. A total of 10 bioactive phytocompounds were i…
View article: Natural‐Product‐Based Discovery of Zika Virus NS5‐RdRp Inhibitors via Structure‐Based Design and Quantum Reactivity Filters
Natural‐Product‐Based Discovery of Zika Virus NS5‐RdRp Inhibitors via Structure‐Based Design and Quantum Reactivity Filters Open
In this study, we employed an in silico drug design approach to identify novel natural inhibitors targeting the Zika virus RNA‐dependent RNA polymerase (NS5‐RdRp). A four‐feature energy‐optimized pharmacophore (AARR) model was derived from…
View article: In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy
In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy Open
Cancer remains a major global health challenge, emphasizing the need for new and effective therapies. This study investigates the anticancer potential of bioactive compounds from rosemary (Rosmarinus officinalis) using an integrative netwo…
View article: Lipid profile abnormalities in migraine patients: A cross-sectional study
Lipid profile abnormalities in migraine patients: A cross-sectional study Open
Background. Migraine is a common neurological disorder characterized by moderate-to-severe headaches lasting 4 to 72 hours. Dyslipidemia has been suggested as a risk factor for migraine and may increase the risk of coronary vascular diseas…
View article: Valorization of a Natural Compound Library in Exploring Potential Marburg Virus VP35 Cofactor Inhibitors via an In Silico Drug Discovery Strategy
Valorization of a Natural Compound Library in Exploring Potential Marburg Virus VP35 Cofactor Inhibitors via an In Silico Drug Discovery Strategy Open
This study focuses on exploring potential inhibitors of the Marburg virus interferon inhibitory domain protein (MARV-VP35), which is responsible for immune evasion and immunosuppression during viral manifestation. A combination of in silic…
View article: In Silico Perspectives on Triple Negative Breast Cancer: Challenges and Progress
In Silico Perspectives on Triple Negative Breast Cancer: Challenges and Progress Open
Triple-negative breast cancer (TNBC) represents a highly aggressive and heterogeneous subtype of breast cancer (BC), lacking estrogen, progesterone, and HER2 receptors, thereby limiting treatment options and contributing to poor prognosis.…
View article: Discovery of Novel Natural Inhibitors of H5N1 Neuraminidase Using Integrated Molecular Modeling and ADMET Prediction
Discovery of Novel Natural Inhibitors of H5N1 Neuraminidase Using Integrated Molecular Modeling and ADMET Prediction Open
The avian influenza virus, particularly the highly pathogenic H5N1 subtype, represents a significant public health threat due to its interspecies transmission potential and growing resistance to current antiviral therapies. To address this…
View article: In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations
In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations Open
This work mainly focused on the valorization of reported metabolites from Maesa perlarius plant to generate only derivatives of optimal molecules, followed by structure-based virtual screening (SBVS), ADMET, DFT and molecular dynamics stud…
View article: 6,3'-dimethoxy flavonol: Evidence-based insights into anti-proliferative and apoptotic effect on osteosarcoma cells
6,3'-dimethoxy flavonol: Evidence-based insights into anti-proliferative and apoptotic effect on osteosarcoma cells Open
Osteosarcoma, a cancer predominantly affecting children and teenagers, has shown limited improvements in long-term survival rates despite advances in treatment, necessitating new therapeutic approaches. Natural compounds, particularly flav…
View article: Machine Learning-Guided Screening and Molecular Docking for Proposing Naturally Derived Drug Candidates Against MERS-CoV 3CL Protease
Machine Learning-Guided Screening and Molecular Docking for Proposing Naturally Derived Drug Candidates Against MERS-CoV 3CL Protease Open
In this study, we utilized machine learning techniques to identify potential inhibitors of the MERS-CoV 3CL protease. Among the models evaluated, the Random Forest (RF) algorithm exhibited the highest predictive performance, achieving an a…
View article: Comparative analysis studies on different forms of ‘N’ nutrient on the uptake, post-harvest soil status and economics of quinoa (Chenopodium quinoa Willd.)
Comparative analysis studies on different forms of ‘N’ nutrient on the uptake, post-harvest soil status and economics of quinoa (Chenopodium quinoa Willd.) Open
In the present scenario, promising food security with balanced, nutritious dietary habits is inevitable, while sustaining soil fertility by conserving resources and energy is a significant challenge. Quinoa is a new pseudo-cereal crop with…
View article: Towards Designing Steroidal Alkaloids: Synthesis of Anabolic-Androgenic Methyltestosterone Analogues, Biological Evaluation, and Computational Analysis
Towards Designing Steroidal Alkaloids: Synthesis of Anabolic-Androgenic Methyltestosterone Analogues, Biological Evaluation, and Computational Analysis Open
View article: DNA barcoding and phylogenetic analysis of Indian Phyllanthus using nrITS and chloroplast rbcL gene sequences for molecular identification
DNA barcoding and phylogenetic analysis of Indian Phyllanthus using nrITS and chloroplast rbcL gene sequences for molecular identification Open
The genus Phyllanthus is recognized for its ecological and therapeutic significance. Accurate identification of these species is crucial for conservation and research purposes. Traditional taxonomic identification often falls short due to …
View article: Targeting Mycobacterium Tuberculosis with Azotic-Grafted 3d-Spironchromanone Derivatives: Synthesis and Computational Profiling
Targeting Mycobacterium Tuberculosis with Azotic-Grafted 3d-Spironchromanone Derivatives: Synthesis and Computational Profiling Open
View article: Impact on Refrigerated Storage in the Biophytoactive and Lipidomic Profile of Curry Leaves (Murraya Koenigii): A Gc-Ms Based Comparative Study
Impact on Refrigerated Storage in the Biophytoactive and Lipidomic Profile of Curry Leaves (Murraya Koenigii): A Gc-Ms Based Comparative Study Open
View article: Identification and Evaluation of Natural Compounds as Potential Inhibitors of NS2B-NS3 Zika Virus Protease: A Computational Approach
Identification and Evaluation of Natural Compounds as Potential Inhibitors of NS2B-NS3 Zika Virus Protease: A Computational Approach Open
The Zika virus (ZIKV), an arbovirus within the Flavivirus genus, is associated with severe neurological complications, including Guillain-Barré syndrome in affected individuals and microcephaly in infants born to infected mothers. With no …
View article: Structure‐based pharmacophore modeling for precision inhibition of mutant <scp>ESR2</scp> in breast cancer: A systematic computational approach
Structure‐based pharmacophore modeling for precision inhibition of mutant <span>ESR2</span> in breast cancer: A systematic computational approach Open
Background Breast cancer, a leading cause of female mortality, is closely linked to mutations in estrogen receptor beta (ESR2), particularly in the ligand‐binding domain, which contributed to altered signaling pathways and uncontrolled cel…
View article: ATP-Citrate Lyase (ACLY): An Extensive Investigation from Molecular Insight to Therapeutic implications
ATP-Citrate Lyase (ACLY): An Extensive Investigation from Molecular Insight to Therapeutic implications Open
ATP Citrate Lyase (ACLY) is a central enzyme bridging carbohydrate metabolism and lipid biosynthesis, crucial for various physiological processes and implicated in numerous pathologies. This review comprehensively describes ACLY, a pivotal…
View article: COVID19: The biggest barrier against Oral oncology therapy?
COVID19: The biggest barrier against Oral oncology therapy? Open
View article: Genetic Profiling and Taxonomic Authentication of Indian Phyllanthus (Phyllanthaceae: Phyllantheae) Genus through Molecular Phylogeny, DNA Barcoding, and ITS2 Secondary Structure Predictions: A Comprehensive Analysis
Genetic Profiling and Taxonomic Authentication of Indian Phyllanthus (Phyllanthaceae: Phyllantheae) Genus through Molecular Phylogeny, DNA Barcoding, and ITS2 Secondary Structure Predictions: A Comprehensive Analysis Open
Phyllanthus is a genus of plants that are both ecologically and medicinally valuable. This diversity highlights the need for accurate identification in order to support both conservation efforts and medical research. The escalating demand …
View article: Phytofabricated bimetallic synthesis of silver-copper nanoparticles using Aerva lanata extract to evaluate their potential cytotoxic and antimicrobial activities
Phytofabricated bimetallic synthesis of silver-copper nanoparticles using Aerva lanata extract to evaluate their potential cytotoxic and antimicrobial activities Open
In this study, we demonstrate the green synthesis of bimetallic silver-copper nanoparticles (Ag–Cu NPs) using Aerva lanata plant extract. These NPs possess diverse biological properties, including in vitro antioxidant, antibiofilm, and cyt…
View article: Studies on seasonal incidence of leaf webber, Spoladea recurvalis F. and Spodoptera litura F. on amaranthus (Amaranthussp. L)
Studies on seasonal incidence of leaf webber, Spoladea recurvalis F. and Spodoptera litura F. on amaranthus (Amaranthussp. L) Open
Seasonal incidence of leaf webber, Spoladea recurvalis F. and Spodoptera litura F. on amaranthus (Amaranthussp. L) was studied during 2017-18 in Tamil Nadu, India. The incidence of leaf webber was recorded throughout the season, the infest…
View article: Re: Efficacy of photodynamic therapy in cutaneous leishmaniasis: A systematic review
Re: Efficacy of photodynamic therapy in cutaneous leishmaniasis: A systematic review Open
• Efficacy of PDT in CL; a systematic review by Liu et al. 2023 • The systematic review reported 14 studies documenting 166 CL patients treated with PDT • 06 studies with a total of 90 patients were regrettably ignored • Are PDT treatment …
View article: Bioefficacy Studies on Insecticidal Activities of Sargassum wightii with Neem oil against rice Leaf Folder, Cnaphalocrocis medinalis
Bioefficacy Studies on Insecticidal Activities of Sargassum wightii with Neem oil against rice Leaf Folder, Cnaphalocrocis medinalis Open
The experiment was conducted to evaluate the insecticidal activity of solvent extracts of brown algal seaweed, Sargassum wightii and its combination with neem oil against rice leaf folder Cnaphalocrocis medinalis in the Department of Entom…
View article: A comprehensive network pharmacology study of <i>Nelumbinis semen</i> (Lotus Seeds) phytochemicals for Atherosclerosis and Type 2 Diabetes Mellitus
A comprehensive network pharmacology study of <i>Nelumbinis semen</i> (Lotus Seeds) phytochemicals for Atherosclerosis and Type 2 Diabetes Mellitus Open
Cardiovascular death remains the top causes of death, and one of the main risk factors associated with cardiovascular diseases are Atherosclerosis and Type 2 Diabetes Mellitus. The associated conspiracy was high because of the failure of t…
View article: GC-MS Spectrum of the Brown Alga, Turbinaria ornata (Turner) J Agardh and its Characterization of Bioactive Compounds
GC-MS Spectrum of the Brown Alga, Turbinaria ornata (Turner) J Agardh and its Characterization of Bioactive Compounds Open
Seaweeds as a sustainable resource, possess numerous secondary metabolites which can alter insect metabolism, induce toxicity, modify growth, development and hinder their feeding activities. The purpose of the current study was to identify…
View article: Marine brown algae (Sargassum wightii) derived 9-hydroxyhexadecanoic acid: A promising inhibitor of α-amylase and α-glucosidase with mechanistic insights from molecular docking and its non-target toxicity analysis
Marine brown algae (Sargassum wightii) derived 9-hydroxyhexadecanoic acid: A promising inhibitor of α-amylase and α-glucosidase with mechanistic insights from molecular docking and its non-target toxicity analysis Open
Jeopardized glucose hemostasis leads to cronic metaboic disorder like Diabetes mellitus and it is predicted to occur in ∼700 million people in the coming 20 years. Our study aims to isolate Palmitic acid (C16H32O3), 9-Hydroxyhexadecanoic a…
View article: One-Pot Synthesis of Silver Nanoparticles from Garcinia gummi-gutta: Characterisation, Antimicrobial, Antioxidant, Anti-Cancerous and Photocatalytic Applications
One-Pot Synthesis of Silver Nanoparticles from Garcinia gummi-gutta: Characterisation, Antimicrobial, Antioxidant, Anti-Cancerous and Photocatalytic Applications Open
Background: Methods like the bio-synthesis of silver nanoparticles (Ag NPs) using plant extracts have become promising due to their eco-friendly approach. The study aimed to examine the utilization of Garcinia gummi-gutta fruit phytochemic…
View article: Biosynthesis of zinc oxide nanoparticles mediated by Strobilanthes hamiltoniana: Characterizations, and its biological applications
Biosynthesis of zinc oxide nanoparticles mediated by Strobilanthes hamiltoniana: Characterizations, and its biological applications Open
Nanoparticles of Zinc oxide (ZnONPs), has a variety of applications such as antibacterial property, water treatment for pollutant removal, and as catalysts for organic reactions etc. and have been synthesized utilizing a variety of approac…