Naidu Subbarao

@jnu.ac.in

Associate Professor Scholl of Computational and Integrative Sciences
Jawaharlal nehru university

Naidu Subbarao


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https://researchid.co/nsrao.jnu

EDUCATION

MSc and Phd Chemistry IIT Kanpur India

RESEARCH INTERESTS

Molecular modeling
Drug Design
Chemoinformatics
Bioinformatics
125

Scopus Publications

3857

Scholar Citations

32

Scholar h-index

90

Scholar i10-index

Scopus Publications

  • Hydroxyethylamine & phthalimide analogs restoring defects due to GNE dysfunction: rare disease therapeutic significance
    Shagun Singh, Meenakshi Bansal, Neha Sharma, Vikas Yadav, Fluencephila Mashangva, et al.
    Molecular Medicine, 2025
    Rare diseases refer to a group of neglected diseases with low prevalence that face challenges in diagnostics as well as therapeutics due to phenotypic heterogeneity and ineffective clinical trials. In this study, we evaluated two novel analogs of hydroxyethylamine & phthalimide (LTC-181 and LTC-1717) for their potential effect on the epimerase activity of mutant GNE proteins associated with GNE myopathy. GNE gene encodes a key bifunctional sialic acid biosynthetic enzyme, UDP-N-acetyl Glucosamine 2-epimerase/N-acetyl Mannosamine Kinase; GNE). The compounds have significantly increased the epimerase activity of r-F307C-GNE and r-A555V-GNE mutant proteins in vitro. Reduced GNE epimerase activity and sialic acid content in muscle cell-based model for GNE function (SKM-GNEHz) was increased by 2-fold after addition of these compounds. The proteomic study showed that the compounds affected cytoskeletal organization, autophagy and muscle atrophy. Also, treatment with analogs enhanced the cell viability of SKM-GNEHz cells with increased F-actin polymerization and cell migration, thereby, restoring GNE deficient function. Additionally, effect of these compounds was observed with enhanced autophagy and reduced muscle atrophy function in GNE deficient muscle cell. Docking and interaction studies showed that LTC-1717 stabilize GNE better than LTC-181, indicating better therapeutic potential. Overall, this study indicates that HEA-phthalimide analog could be promising leads for treating GNE myopathy.
  • Plasmodium falciparum acetyltransferase GCN5 acts as a dual regulator of essential glycolytic enzyme phosphoglycerate mutase
    Ankita Tehlan, Poonam Nagar, Reena Prajapati, Krishanu Bhowmick, Amarjeet Kumar, et al.
    FEBS Journal, 2025
    Lysine acetylation is emerging as a key player in cellular regulation across species by controlling the fate of metabolic proteins as well as modulating gene expression via histone modification. Phosphoglycerate mutase, a conserved enzyme of the sole energy‐yielding pathway of glycolysis in the human malaria parasite Plasmodium falciparum, is indispensable for its growth. Here, we demonstrate that P. falciparum phosphoglycerate mutase PfPGM1 (phosphoglycerate mutase) is regulated via lysine acetylation. In mammalian cells, acetylation of phosphoglycerate mutase modulates its catalytic activity, although the acetyl transferase enzyme remains elusive. However, the parasites exhibit a unique way of regulating the fate of PfPGM1 via acetylation that modulates its stability, thus providing an increased protein pool for the rapid growth and proliferation of the parasites. We show that K100, a critical residue for PfPGM1 catalytic activity, is acetylated by the essential histone acetyltransferase PfGCN5. Downregulation of PfGCN5 through a knockdown approach in the parasites along with cycloheximide treatment indeed leads to a reduction of PfPGM1 protein. Additionally, PfGCN5 occupies the promoter of PfPGM1 in a stage‐specific manner, and downregulation of PfGCN5 protein leads to a reduced transcript level of PfPGM1. Collectively, our data highlight a dual regulation of PfPGM1 by PfGCN5 through acetylation of the protein as well as regulation of the transcription of the gene. Such dual control is not only rare but showcases the importance of the above two proteins and their potential as excellent targets against malaria.
  • In Silico Identification of Novel and Potent Inhibitors Against Mutant BRAF (V600E), MD Simulations, Free Energy Calculations, and Experimental Determination of Binding Affinity
    Vikas Yadav, Mohammad Kashif, Zenab Kamali, Samudrala Gourinath, Naidu Subbarao
    Molecular Informatics, 2025
    BRAF is a proto oncogene that functions as a key signal transducer in the MAPK‐ERK pathway, which regulates cell growth, division, and survival. Mutations in BRAF, particularly the V600E substitution in its kinase domain, are major drivers in melanoma and several other metastatic cancers, including breast, colorectal, NSCLC, and gastrointestinal cancers. In this study, novel inhibitors targeting the BRAF(V600E) mutant using a structure‐based drug design approach are identified. Four chemical libraries ChemDiv Kinase, ChemDiv Anticancer, NCI, and ChEMBL Kinase SARfari are screened. Compounds from the ChemDiv Anticancer database show better Glide scores comparable to the FDA‐approved BRAF inhibitor Vemurafenib. The compounds P184‐1419 and P184‐1479 score −12.688 and −12.012 kcal/mol, respectively, versus −14.288 kcal/mol for Vemurafenib. Top hits are further validated using GOLD docking, X‐score ranking, and interaction profiling via LigPlot. Molecular dynamics simulations, principal component analysis, and free energy calculations confirm the stability of protein–ligand complexes. Biolayer interferometry assays reveal P184‐1419 exhibits stronger binding affinity (KD = 151 μM) than Vemurafenib (KD = 437 μM). These findings suggest P184‐1419 is a promising lead compound against BRAF(V600E), offering potential for future development of more effective cancer therapies.
  • Identification of ABC transporter Cdr1 inhibitors of Candida glabrata
    Mohd Waseem, Shubhashis Das, Debarati Mondal, Anuj Kumari, Ritu Kulshreshtha, et al.
    Archives of Biochemistry and Biophysics, 2025
  • Identification of potential novel inhibitors against the SARS-CoV-2 spike protein: targeting RBD and ACE2 interaction
    Jyoti Verma, Pragyan Parimita Rath, Samudrala Gourinath, Naidu Subbarao
    Journal of Biomolecular Structure and Dynamics, 2025
    The SARS-CoV-2, responsible for the COVID-19 pandemic has wrecked devastation throughout the globe. The SARS-CoV-2 spike (S) glycoprotein plays crucial role in virus attachment, fusion, and entry. This study aims to identify inhibitors targeting the receptor binding domain (RBD) of the S protein using computational and experimental techniques. We carried out virtual screening of four datasets against the S-RBD. Six potential candidate inhibitors were selected for experimental evaluation. Here, we provide experimental evidence that the molecules 9‴-MethyllithosperMate, Epimedin A, Pentagalloylglucose, and Theaflavin-3-gallate have a high binding affinity towards SARS-CoV-2 S-RBD. 9‴-MethyllithosperMate with a KD value of 1.3 nM serves as the best inhibitor, followed by others with KD values in micromolar range. We performed molecular dynamics simulation to assess the binding stability of these inhibitors. Hence, our study reports novel inhibitors against the SARS-CoV-2 S-RBD and their predicted binding mode also suggest the possibility to interfere with the ACE2 binding.Communicated by Ramaswamy H. Sarma.
  • Insilico screening to identify novel inhibitors targeting 30S ribosomal protein S12 in meningitis-causing organism ‘Elizabethkingia meningoseptica’
    Neha Girdhar, Vikas Yadav, Nilima Kumari, Naidu Subbarao, Annangarachari Krishnamachari
    Journal of Biomolecular Structure and Dynamics, 2025
    The current trend in biomedical research is on prioritizing infections based on multidrug resistance. Elizabethkingia meningoseptica, a nosocomial infection-causing organism emerging from Neonatal Intensive Care Units (NICUs), leads to neonatal meningitis and sepsis resulting in severe illness, and, in some cases, fatal. Finding a solution remains challenging due to limited prior work. Translational S12 ribosomal proteins play a crucial role in decoding the codon-anticodon helix, which is essential for the survival of E. meningoseptica. These proteins do not exhibit significant similarity with humans, making them potential drug targets. An in silico study aims to identify specific inhibitors for E. meningoseptica ribosomal proteins among known bioactive compounds targeting prokaryotic 30S ribosomal protein. A 3D model of the 7JIL_h protein from Flavobacterium johnsoniae, showing 90% sequence similarity with the target protein was generated using SWISS-MODEL software. The model was validated through Molprobity v4.4, VERIFY 3D, Errata, and ProSA analysis, confirming conserved residues of the target protein. Insilico screening of known bioactive compounds and their analogs identified potential ligands for the target protein. Molecular Docking and post-docking analysis assessed the stability of the protein-ligand complexes among the shortlisted compounds. The top two compounds with high Gold fitness scores and low predicted binding energy underwent MD simulation and further estimation of free binding energy using the MM_PBSA module. These computationally shortlisted compounds, namely chEMBL 1323619 and chEMBL 312490 may be considered for future in-vivo studies as potential inhibitors against the modeled 30S ribosomal protein S12 of E. meningoseptica.Communicated by Ramaswamy H. Sarma.
  • Identification of KRAS mutants (G12C, G12D, and G12V) inhibitors
    Vikas Yadav, Mohammad Kashif, Zenab Kamalia, Vikas, Santhipriya P R, et al.
    Future Medicinal Chemistry, 2025
  • Plasmodium falciparum cysteine protease Falcipain 3: A potential enzyme for proteolytic processing of histone acetyltransferase PfGCN5
    Poonam Nagar, Krishanu Bhowmick, Aishwarya Chawla, Md. Zubbair Malik, Naidu Subbarao, et al.
    Biotechnology and Applied Biochemistry, 2024
    In spite of 150 years of studying malaria, the unique features of the malarial parasite, Plasmodium, still perplex researchers. One of the methods by which the parasite manages its gene expression is epigenetic regulation, the champion of which is PfGCN5, an essential enzyme responsible for acetylating histone proteins. PfGCN5 is a ∼170 kDa chromatin‐remodeling enzyme that harbors the conserved bromodomain and acetyltransferase domain situated in its C‐terminus domain. Although the PfGCN5 proteolytic processing is essential for its activity, the specific protease involved in this process still remains elusive. Identification of PfGCN5 interacting proteins through immunoprecipitation (IP) followed by LC‐tandem mass spectrometry analysis revealed the presence of food vacuolar proteins, such as the cysteine protease Falcipain 3 (FP3), in addition to the typical members of the PfGCN5 complex. The direct interaction between FP3 and PfGCN5 was further validated by in vitro pull‐down assay as well as IP assay. Subsequently, use of cysteine protease inhibitor E64d led to the inhibition of protease‐specific processing of PfGCN5 with concomitant enrichment and co‐localization of PfGCN5 and FP3 around the food vacuole as evidenced by confocal microscopy as well as electron microscopy. Remarkably, the proteolytic cleavage of the nuclear protein PfGCN5 by food vacuolar protease FP3 is exceptional and atypical in eukaryotic organisms. Targeting the proteolytic processing of GCN5 and the associated protease FP3 could provide a novel approach for drug development aimed at addressing the growing resistance of parasites to current antimalarial drugs.
  • MediatorWeb: a protein–protein interaction network database for the RNA polymerase II Mediator complex
    Sourobh Maji, Mohd Waseem, Manish Kumar Sharma, Maninder Singh, Anamika Singh, et al.
    FEBS Journal, 2024
    The protein–protein interaction (PPI) network of the Mediator complex is very tightly regulated and depends on different developmental and environmental cues. Here, we present an interactive platform for comparative analysis of the Mediator subunits from humans, baker's yeast Saccharomyces cerevisiae, and model plant Arabidopsis thaliana in a user‐friendly web‐interface database called MediatorWeb. MediatorWeb provides an interface to visualize and analyze the PPI network of Mediator subunits. The database facilitates downloading the untargeted and unweighted network of Mediator complex, its submodules, and individual Mediator subunits to better visualize the importance of individual Mediator subunits or their submodules. Further, MediatorWeb offers network visualization of the Mediator complex and interacting proteins that are functionally annotated. This feature provides clues to understand functions of Mediator subunits in different processes. In an additional tab, MediatorWeb provides quick access to secondary and tertiary structures, as well as residue–level contact information for Mediator subunits in each of the three model organisms. Another useful feature of MediatorWeb is detection of interologs based on orthologous analyses, which can provide clues to understand the functions of Mediator complex in less explored kingdoms. Thus, MediatorWeb and its features can help the user to understand the role of Mediator complex and its subunits in the transcription regulation of gene expression.
  • In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics
    Mohammad Kashif, Mohd Waseem, Naidu Subbarao
    Journal of Molecular Graphics and Modelling, 2024
  • Reinvestigation of diphenylmethylpiperazine analogues of pyrazine as new class of Plasmodial cysteine protease inhibitors for the treatment of malaria
    Hari Madhav, G. Srinivas Reddy, Zeba Rizvi, Ehtesham Jameel, Tarosh S. Patel, et al.
    Rsc Medicinal Chemistry, 2024
  • Potential inhibitors of RPS6KB2 and NRF2 in head and neck squamous cell carcinoma
    Geet Madhukar, Naidu Subbarao
    Journal of Biomolecular Structure and Dynamics, 2024
  • Current scenario and future prospective of drug discovery and development against bacterial enzymes
    Mohammad Kashif, Danishuddin, Mirza Sarwar Baig, Naidu Subbarao
    Bacterial Enzymes as Targets for Drug Discovery Meeting the Challenges of Antibiotic Resistance, 2024
  • In silico identification of colchicine derivatives as novel and potential inhibitors based on molecular docking and dynamic simulations targeting multifactorial drug targets involved in Alzheimer’s disease
    Adity Raturi, Vikas Yadav, Nasimul Hoda, Naidu Subbarao, Saif Ali Chaudhry
    Journal of Biomolecular Structure and Dynamics, 2024
  • Petri net modeling, computational analysis, and simulation of interleukin 17E signaling pathway: A study of dynamics
    Mathematics in Engineering Science and Aerospace, 2024
  • In silico analysis of Diosmetin as an effective chemopreventive agent against prostate cancer: molecular docking, validation, dynamic simulation and pharmacokinetic prediction-based studies
    Sumit Sheoran, Swati Arora, Tanmayee Basu, Swati Negi, Naidu Subbarao, et al.
    Journal of Biomolecular Structure and Dynamics, 2024
  • Identification of conserved immunogenic peptides of SARS-CoV-2 nucleocapsid protein
    Jigyasa Verma, Neha Kaushal, Manish Manish, Naidu Subbarao, Venera Shakirova, et al.
    Journal of Biomolecular Structure and Dynamics, 2024
  • Morroniside interaction with poly (ADP-ribose) polymerase accentuates metabolic mitigation of alloxan-induced genotoxicity and hyperglycaemia: a molecular docking based in vitro and in vivo experimental therapeutic insight
    Sudatta Dey, Isha Nagpal, Priyanka Sow, Rishita Dey, Arnob Chakrovorty, et al.
    Journal of Biomolecular Structure and Dynamics, 2024
  • Identification of novel inhibitors against Med15a KIX domain of Candida glabrata
    Mohd Waseem, Shubhashis Das, Debarati Mondal, Monika Jain, Jitendra K. Thakur, et al.
    International Journal of Biological Macromolecules, 2023
  • Probing the interaction of cephalosporin antibiotic “cefoperazone” with lysozyme using spectroscopic and in silico methods: Effect of paracetamol on binding
    Mohd Sajid Ali, Mohd Waseem, Naidu Subbarao, Abdullah Nasser Alahamed, Hamad A. Al-Lohedan
    International Journal of Biological Macromolecules, 2023
  • A new fuzzy support vector machine with pinball loss
    Ram Nayan Verma, Rahul Deo, Rakesh Srivastava, Naidu Subbarao, Gajendra Pratap Singh
    Discover Artificial Intelligence, 2023
  • Synthesis of IR-415 Derivatives and Evaluation of their Antiviral Activity Against Hepatitis B Virus
    Ankita Singh, Jitendra Kumar, Jyoti Verma, Naidu Subbarao, Shivani Sapra, et al.
    Chemistryselect, 2023
  • Convolutional neural network-based quantitative structure-activity relationship and fingerprint analysis against inhibitors of anthrax lethal factor
    Madhulata Kumari, Naidu Subbarao
    Future Medicinal Chemistry, 2023
  • In-Silico Drug Design and Molecular Docking Studies of Poly ADP-Ribose Polymerase (PARP-1) Inhibitors as Anticancer Agents
    Maneesha Pathak, Anita Singh, Pooja Rawal, Arcahana N Sah, Subbarao Naidu
    International Journal of Pharmaceutical Sciences and Nanotechnology, 2023
  • Y12F mutation in Pseudomonas plecoglossicida S7 lipase enhances its thermal and pH stability for industrial applications: a combination of in silico and in vitro study
    Prassan Choudhary, Mohd Waseem, Sunil Kumar, Naidu Subbarao, Shilpi Srivastava, et al.
    World Journal of Microbiology and Biotechnology, 2023

RECENT SCHOLAR PUBLICATIONS

  • Transcriptome-based lead generation, ligand-and structure-based prioritization and experimental validation of TLR5-activating molecules
    A Jain, H Hungharla, N Subbarao, V Tandon, S Ahmad
    bioRxiv, 2026.02. 25.707690 , 2026
    2026
  • Elucidation of putative key genes involved in the regulation of triple negative breast cancer development and progression
    A Kumar, GS Upadhyay, M Kashif, MZ Malik, N Subbarao, MS Rajala
    bioRxiv, 2026.04. 15.718835 , 2026
    2026
  • Novel Small-molecule Mdm2 Inhibitor As A Potential Anticancer Agent For Gastric And Breast Cancer
    PR Santhipriya, T Das, A Khan, A Lynn, N Hoda, N Subbarao, N Mondal
    MDPI , 2025
    2025
  • In-Silico identification of Antimalarial compounds targeting PfMDR1 of Plasmodium Falciparum
    VYNS T Lakshmi Preetha
    In Silico Pharmacology , 2025
    2025
  • Insilico screening to identify novel inhibitors targeting 30S ribosomal protein S12 in meningitis-causing organism ‘ Elizabethkingia meningoseptica’
    N Girdhar, V Yadav, N Kumari, N Subbarao, A Krishnamachari
    Journal of Biomolecular Structure and Dynamics 43 (13), 6737-6748 , 2025
    2025
    Citations: 4
  • Hydroxyethylamine & Phthalimide analogs restoring defects due to GNE dysfunction: Rare Disease Therapeutic Significance
    BRRA Shagun Singh, Meenakshi Bansal, Neha Sharma, Vikas Yadav, Fluencephila ...
    Springer Nature Molecular Medicine , 2025
    2025
  • Identification of KRAS Mutants (G12C, G12D, and G12V) Inhibitors
    NMNS Vikas Yadav, Mohammad Kashif, Zenab Kamalia, Vikas , Santhipriya P R ...
    Future Medicinal Chemistry , 2025
    2025
    Citations: 1
  • Development of potent inhibitors against KRAS, its Mutant G12R, Allosteric and Switch-I/Switch-II site
    SSNS Vikas Yadav
    In silico Pharmacology , 2025
    2025
    Citations: 1
  • In-silico identification of novel and potent inhibitors against mutant BRAF(V600E), MD Simulations, Free Energy Calculations and Experimental Determination of Binding Affinity
    NS vikas Yadav, zenab, samudrala Gourinath
    Molecular Informatics , 2025
    2025
    Citations: 4
  • Plasmodium falciparum acetyltransferase GCN5 acts as a dual regulator of essential glycolytic enzyme phosphoglycerate mutase
    NSSKD Ankita Tehlan, Poonam Nagar, Reena Prajapati, Bhowmick.Krishanu ...
    The FEBS Journal , 2025
    2025
  • Current scenario and future prospective of drug discovery and development against bacterial enzymes
    M Kashif, MS Baig, N Subbarao
    Bacterial Enzymes as Targets for Drug Discovery, 21-40 , 2025
    2025
    Citations: 1
  • In silico identification of colchicine derivatives as novel and potential inhibitors based on molecular docking and dynamic simulations targeting multifactorial drug …
    A Raturi, V Yadav, N Hoda, N Subbarao, SA Chaudhry
    Journal of Biomolecular Structure and Dynamics 42 (21), 11555-11573 , 2024
    2024
    Citations: 9
  • Identification of ABC transporter Cdr1 inhibitors of Candida glabrata
    NS Mohd Waseem,. Shubhashis Das, Debarati Mondal, Anuj Kumari, Ritu ...
    Archives of Biochemistry and Biophysics. , 2024
    2024
    Citations: 3
  • MediatorWeb: A protein-protein interaction network database for the RNA polymerase II Mediator Complex
    JKT Sourobh Maji, Mohd Waseem, Manish Kumar Sharma, Maninder Singh, Pallabi ...
    The FEBS Journal 291 (17), 3938-3960 , 2024
    2024
    Citations: 3
  • Plasmodium falciparum cysteine protease Falcipain 3: A potential enzyme for proteolytic processing of histone acetyltransferase PfGCN5
    DS Nagar Poonam, Bhowmick Krishanu, Chawla Aishwarya, Malik Md. Zubbair ...
    Biotechnology and Applied Biochemistry , 2024
    2024
    Citations: 5
  • Petri net modeling, computational analysis, and simulation of interleukin 17E signaling pathway: A study of dynamics.
    RN Verma, GP Singh, S Ahuja, R Jangid, N Subbarao
    Mathematics in Engineering, Science & Aerospace (MESA) 15 (2), 499-507 , 2024
    2024
  • In Silico prediction of CD8+ and CD4+ T cell epitopes in leishmania major proteome: using immunoinformatics
    M Kashif, M Waseem, N Subbarao
    Journal of Molecular Graphics and Modelling 129, 108759 , 2024
    2024
    Citations: 5
  • Potential inhibitors of RPS6KB2 and NRF2 in head and neck squamous cell carcinoma
    G Madhukar, N Subbarao
    Journal of Biomolecular Structure and Dynamics 42 (4), 1875-1900 , 2024
    2024
    Citations: 6
  • Hesperidin’s role in the treatment of lung cancer: In-Silico and In-Vitro findings
    SCPSV Swati Arora, Sumit Sheoran, Bhuvanesh Baniya, Naidu Subbarao, Himanshu ...
    In silico Pharmacology 12, 104 , 2024
    2024
    Citations: 5
  • Unveiling the Landscape of Cancer: From Therapeutic Targets to their Inhibition
    G Madhukar, N Subbarao
    Recent Trends in Diabetes and Cancer Research and its Management, 72-131 , 2024
    2024

MOST CITED SCHOLAR PUBLICATIONS

  • Ligand binding strategies of human serum albumin: how can the cargo be utilized?
    A Varshney, P Sen, E Ahmad, M Rehan, N Subbarao, RH Khan
    Chirality: The Pharmacological, Biological, and Chemical Consequences of … , 2010
    2010
    Citations: 433
  • Interaction of mitoxantrone with human serum albumin: Spectroscopic and molecular modeling studies
    SN Khan, B Islam, R Yennamalli, A Sultan, N Subbarao, AU Khan
    European Journal of Pharmaceutical Sciences 35 (5), 371-382 , 2008
    2008
    Citations: 248
  • Stereo-selectivity of human serum albumin to enantiomeric and isoelectronic pollutants dissected by spectroscopy, calorimetry and bioinformatics
    E Ahmad, G Rabbani, N Zaidi, S Singh, M Rehan, MM Khan, SK Rahman, ...
    Plos one 6 (11), e26186 , 2011
    2011
    Citations: 175
  • Biophysical insight into furosemide binding to human serum albumin: a study to unveil its impaired albumin binding in uremia
    N Zaidi, E Ahmad, M Rehan, G Rabbani, MR Ajmal, Y Zaidi, N Subbarao, ...
    The Journal of Physical Chemistry B 117 (9), 2595-2604 , 2013
    2013
    Citations: 139
  • Elimination of endogenous toxin, creatinine from blood plasma depends on albumin conformation: site specific uremic toxicity & impaired drug binding
    A Varshney, M Rehan, N Subbarao, G Rabbani, RH Khan
    PLoS One 6 (2), e17230 , 2011
    2011
    Citations: 139
  • Biophysical insight into the anti-amyloidogenic behavior of taurine
    SK Chaturvedi, P Alam, JM Khan, MK Siddiqui, P Kalaiarasan, ...
    International journal of biological macromolecules 80, 375-384 , 2015
    2015
    Citations: 106
  • Identification of novel target sites and an inhibitor of the dengue virus E protein
    R Yennamalli, N Subbarao, T Kampmann, RP McGeary, PR Young, ...
    Journal of computer-aided molecular design 23 (6), 333-341 , 2009
    2009
    Citations: 95
  • Insight into the effect of inhibitor resistant S130G mutant on physico-chemical properties of SHV type beta-lactamase: A molecular dynamics study
    MH Baig, DR Sudhakar, P Kalaiarasan, N Subbarao, G Wadhawa, ...
    PLoS One 9 (12), e112456 , 2014
    2014
    Citations: 90
  • in vivo anti-inflammatoryactivity and dockin study of newly synthesized benzamidazole derivatives bearing oxadiazole and morpholine rings
    MY Ankita Rathore, Raja Sudhakar, Mohamed Jawed Ahsan, Abuzer Ali, Naidu ...
    Bioorganic Chemistry , 2017
    2017
    Citations: 89
  • Virtual screening, identification and in vitro testing of novel inhibitors of O-acetyl-L-serine sulfhydrylase of Entamoeba histolytica
    I Nagpal, I Raj, N Subbarao, S Gourinath
    PloS one 7 (2), e30305 , 2012
    2012
    Citations: 89
  • Exploring the Interaction Mechanism Between potential Inhibitor and Multi-Target Mur Enzymes of Mycobacterium Tuberculosis using Molecular Docking, Molecular Dynamics …
    RNS Madhulata Kumari
    journal of Biomolecular structure and dynamics , 2021
    2021
    Citations: 77
  • Structural and biochemical studies of serine acetyltransferase reveal why the parasite Entamoeba histolytica cannot form a cysteine synthase complex
    S Kumar, I Raj, I Nagpal, N Subbarao, S Gourinath
    Journal of Biological Chemistry 286 (14), 12533-12541 , 2011
    2011
    Citations: 70
  • Insilico study on the effect of SARS-CoV-2 RBD hotspot mutants’ interaction with ACE2 to understand the binding affinity and stability
    JVN Subbarao
    Virology 561, 107-116 , 2021
    2021
    Citations: 65
  • calorimetric,spectroscopic and molecular modelling insights into the interaction of gallic acid with bovine serum albumin
    AKNS Samina khatun,Riyaz Uddeen, shama yasmeen
    Journal of Chemical Thermodynamics 122, 85-94 , 2018
    2018
    Citations: 64
  • Dynamic interaction between lysozyme and ceftazidime: experimental and molecular simulation approaches
    HAAL Mohd Sajid Ali,a, Mohd Waseem, Naidu Subbarao
    Journal of Molecular Liquids , 2021
    2021
    Citations: 53
  • A robust and efficient automated docking algorithm for molecular recognition
    N Kasinos, GA Lilley, N Subbarao, I Haneef
    Protein Engineering, Design and Selection 5 (1), 69-75 , 1992
    1992
    Citations: 52
  • Design, synthesis of allosteric peptide activator for human SIRT1 and its biological evaluation in cellular model of Alzheimer's disease
    SD Rahul Kumar, Lokesh Nigam, Amrendra Pratap Singh, Kusum Singh, Naidu Subbarao
    European Journal of Medicinal Chemistry 127 (15), 909-916 , 2017
    2017
    Citations: 46
  • 3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum
    NTNS Madhulata Kumari, Subhash Chandra
    BMC Structural Biology 16 (12), doi: [10.1186/s12900-016-0063-7 , 2016
    2016
    Citations: 44
  • Bacterial-induced expression of RAB18 protein in Orzya sativa salinity stress and insights into molecular interaction with GTP ligand
    ASSK Yachana Jha, Gaurav Sablok, Naidu Subbarao, Raja Sudhakar, M. H. U ...
    Journal of Molecular Recognition 27 (9), 521-527 , 2014
    2014
    Citations: 44
  • Allosteric inhibition of topoisomerase I by pinostrobin: Molecular docking, spectroscopic and topoisomerase I activity studies
    A Jadaun, N Subbarao, A Dixit
    Journal of Photochemistry and Photobiology B: Biology 167, 299-308 , 2017
    2017
    Citations: 42