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1. Hedychium spicatum rhizome essential oil induces apoptosis in human prostate adenocarcinoma PC-3 cells via mitochondrial stress and caspase activation

Author

Asit Ray, Ayushman Gadnayak, Sudipta Jena, Ambika Sahoo, Jeetendranath Patnaik, Pratap Chandra Panda, and Sanghamitra Nayak

Subjects
Anticancer activity, GCxGC-TOFMS, H. spicatum essential oil, Prostate cancer, Science (General), Q1-390, Social sciences (General), H1-99
Abstract

Hedychium spicatum is an essential oil bearing plant extensively used in the traditional system of medicine in several countries. Previous research has revealed H. spicatum essential oil (HSEO) to exhibit anti-tumor activity, although the mechanism of action is still unknown. Therefore, the current study was designed to carry out a comprehensive characterization of HSEO and evaluate the chemotherapeutic potential of HSEO against cancerous cells. The volatile constituents of HSEO was determined by one-dimensional gas chromatography with time-of-flight mass spectrometry (GC-TOFMS) and two-dimensional gas chromatography with time-of-flight mass spectrometry (GCxGC-TOFMS). In total, 193 phytocompounds could be detected, out of which 140 were identified for the first time. The major phytoconstituents detected by GCxGC-TOFMS were β-pinene (10.94%), eucalyptol (6.45%), sabinene (5.48%) and trans-isolimonene (5.00%). GCxGC-TOFMS analysis showed two and half fold increase in the constituents over GC-TOFMS due to better chromatographic separation of constituents in the 2nd dimensional column. HSEO was tested for in vitro cytotoxic activity against cancerous (PC-3, HCT-116 and A-549) and normal (3T3-L1) cell, with HSEO being most selective for prostate cancer cell (PC-3) over non-tumorigenic fibroblast (3T3-L1) cell. HSEO treatment inhibited the colony formation ability of PC-3 cells. HSEO treatment caused apoptotic cell death and cell cycle arrest at G2/M and S phase in PC-3 cells. HSEO induced apoptosis via intracellular ROS accumulation, mitochondria depolarization and increased caspase-3, 8, and 9 levels in PC-3 cells. Additionally, HSEO treatment led to a decrease of Bcl-2 and Bcl-xL and increase of Bax and Bak protein levels. Overall, results from this study highlighted the anticancer potential of H. spicatum essential oil, which could be considered as a new agent for treating prostate cancer.

Published
2023
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2. 'Mechanistic insights into 5-lipoxygenase inhibition by active principles derived from essential oils of Curcuma species: Molecular docking, ADMET analysis and molecular dynamic simulation study.

Author

Ayushman Gadnayak, Budheswar Dehury, Ananya Nayak, Sudipta Jena, Ambika Sahoo, Pratap Chandra Panda, Asit Ray, and Sanghamitra Nayak

Subjects
Medicine, Science
Abstract

Inflammation is caused by a cascade of events, one of which is the metabolism of arachidonic acid, that begins with oxidation by the enzyme 5-lipoxygenase. 5-Lipoxygenase (5-LOX) plays an important role in the inflammation process by synthesizing leukotrienes and several lipid mediators and has emerged as a possible therapeutic target for treatment of inflammatory diseases such as asthma and rheumatoid arthritis. Most of the existing 5-LOX inhibitors are synthetic and exhibit adverse side effects. In view of this, there is need to search for an alternate source of 5-LOX inhibitor with minimal side effects. The essential oil of several species of Curcuma has received considerable attention in recent times in traditional system of medicine especially for treating various inflammatory disorders. Therefore, the present study was carried out to screen the most potential 5-LOX inhibitors from essential oil components of Curcuma species and elucidate their mechanisms of action through computational biology approaches. Twenty-three phytoconstituents derived from the essential oil of Curcuma species were docked and their predictive binding energies were calculated to select the best possible ligand for 5-LOX. The top 8 ranked compounds from docking was tested for drug-likeness properties, bioactivity score, and toxicity analysis. The phytoconstituents such as α-turmerone, β-turmerone, α-terpineol and dihydrocarveolshowed the best binding affinity with 5-LOX and displayed favorable physicochemical properties. Molecular dynamics simulation in POPC lipid bilayers was carried out to understand the intrinsic dynamics and flexibility of the 5-LOX (apo) and 5-LOX-complex (α-terpineol, α-turmerone, β-turmerone and dihydrocarveol) systems. The molecular dynamic results showed that these 4 phytoconstituents interacted stably with the 5-LOX active site residues and the important bonds that were observed in the initial ligand docked compounds did not alter during the course of simulation. In general, our integrative computational approach demonstrated that the natural compounds like α-turmerone, β-turmerone, α-terpineol, and dihydrocarveol could be considered for designing specific anti-inflammatory drugs using structure-based drug design.

Published
2022
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3. Unravelling Vitamin B12 as a potential inhibitor against SARS-CoV-2: A computational approach

Author

Medha Pandya, Sejal Shah, Dhanalakshmi M, Tanzil Juneja, Amisha Patel, Ayushman Gadnayak, Sushma Dave, Kajari Das, and Jayashankar Das

Subjects
Vitamins, Furin, Vitamin B12, SARS-CoV-2, Drug targets, Covid-19, Computer applications to medicine. Medical informatics, R858-859.7
Abstract

The new severe acute respiratory syndrome coronavirus 2(SARS-CoV-2) is the etiological agent of Coronavirus disease 2019 (COVID-19), which becomes an eventual pandemic outbreak. Lack of proper therapeutic management has accelerated the researchers to repurpose existing drugs with known preclinical and toxicity profiles, which can easily enter Phase 3 or 4 or can be used directly in clinical settings. Vitamins are necessary nutrients for cell growth, function, and development. Furthermore, they play an important role in pathogen defence via cell-mediated responses and boost immunity. Using a computational approach, we intend to identify the probable inhibitory effect of all vitamins on the drug targets of COVID-19. The computational analysis demonstrated that vitamin B12 resulted in depicting suitable significant binding with furin, RNA dependent RNA polymerase (RdRp), Main proteases (Mpro), ORF3a and ORF7a and Vitamin D3 with spike protein and vitamin B9 with non structural protein 3 (NSP3). A detailed examination of vitamins suggests that vitamin B12 may be the component that reduces virulence by blocking furin which is responsible for entry of virus in the host cell. Details from the Molecular Dynamics (MD) simulation study aided in determining vitamin B12 as a possible furin inhibitor.

Published
2022
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4. List of contributors

Author

Rose Abukhader, R.S. Agrawal, Iqrar Ahmad, Iftikhar Ali, Abdel Razzaq Al-Tawaha, Kumar Hegde Biliyaru Anand, Prasad Andhare, M. Anjaly Shanker, Kena Premshankar Anshuman, Karthik Sajith Babu, Iswar Baitharu, Satarupa Banerjee, Kuldeep Bansal, Jaya Baranwal, Mridula Saikia Barooah, Brajesh Barse, Mohammad F. Bayan, Prakash Chandra Behera, Vijeta Bhattacharya, Yeshwant R. Bhorge, Deepjyoti Bhuyan, Satpal Singh Bisht, Khalida Bloch, Balakumar Chandrasekaran, Prarthana Chatterjee, Rupali R. Chaudhary, Kajari Das, Sushma Dave, Budheswar Dehury, Urja Desai, Abhijit Dey, M. Dhanalakshmi, Amalia Di Petrillo, Navneet Kumar Dubey, Subodh Kumar Dubey, Antonella Fais, Sonia Floris, Ayushman Gadnayak, Arti Gaur, Sougata Ghosh, Namrata A. Giri, Suchetana Gupta, Surya Prakash Gupta, Anshita Gupta Soni, Namita Hegde, Mona Isaq, Mayuri Iyer, Vilas Jagatap, Sandhya Jain, C. Jayabaskaran, Renitta Jobby, Kapil Juvale, S. Abdul Kader, Aakruti Kaikini, Rahul B. Kamble, Paranjeet Kaur, Minna Kellomäki, Anandu Chandra Khanashyam, Rousan Khatun, Simran Khera, Amit Kumar, Pankaj Kumar Singh, Mohanya Kumaravel, Ganesh Latambale, Shun-Yuan Luo, Srushti Mahajan, Arabinda Mahanty, Thatikayala Mahender, Rajesh Kumar Meher, Maru Minaxi, Showkat Ahmad Mir, Monika Mishra, Namrata Mishra, Rojita Mishra, Ipsita Mohanty, Auwal Muhammad, Vaishnavi Murugan, Pradeep Kumar Naik, Sneha P. Nair, Binata Nayak, Nilesh Prakash Nirmal, Archana Padhiary, Kavita Pal, Amrita Kumari Panda, Medha Pandya, Deepa Y. Panhekar, Vijay Singh Parihar, Ramalingam Parthasarathy, Harun Patel, Viral Patel, Ashwariya Pati, Siddhartha Pati, Mayuri A. Patil, Subhaswaraj Pattnaik, Chandrappa Chinna Poojari, Alok Prasad Das, Sachin Puri, Ali Qaisi, Amreen S. Quadri, Padmalatha S. Rai, Mithun Singh Rajput, Yarappa Lakshmikant Ramachandra, R.C. Ranveer, N.B. Rathod, Manan Raval, Pooja Ravi, Rakesh Rawal, Sanjeev Kumar Sahu, Hiram Saiyed, Bhagwan K. Sakhale, Purnima Dey Sarkar, Aniket P. Sarkate, Ratnnadeep C. Sawant, Siddhi Sawant, Manas Ranjan Senapati, Asma Musfira Shabbirahmed, Radha Sharma, Mohamad Shatnawi, K. Shilali, Sonali S. Shinde, Harvinder Singh, Iqubal Singh, Sikha Singh, Subhash R. Somkuwar, Prathap Somu, D. Sruthi, Abdel Rahman Al Tawaha, Sheary Somam Tete, Pinchu Elizabath Thomas, Sirikanjana Thongmee, Priyamvada Thorakkattu, Mansi Tiwari, Kanchanlata Tungare, Dhwani Upadhyay, Vijay Upadhye, Pravin R. Vairagar, Pankaj Wadhwa, and H.C. Yashavantha Rao

Published
2023
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6. Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of

Author

Ananya Nayak, Ayushman Gadnayak, Khirabdhi Tanaya Dash, Sudipta Jena, Asit Ray, Sanghamitra Nayak, and Ambika Sahoo

Subjects
Structural Biology, General Medicine, Molecular Biology
Abstract

Cyclooxygenase 2 (COX-2), the key enzyme involved in prostaglandin (PGs) production, is known to take part in inflammatory and immune responses. Though COX-2 inhibitors are therapeutically effective anti-inflammatory drugs, they deficit anti-thrombotic activity thus leading to increased cardiovascular diseases. Therefore, COX-2 inhibitors with improved therapeutic efficacy and tolerance are still needed. In recent years, traditional medicine systems have paid attention to the essential oil of genus

Published
2022

8. Artificial Neural Network-Based Study Predicts GS-441524 as a Potential Inhibitor of SARS-CoV-2 Activator Protein Furin: a Polypharmacology Approach

Author

M. Dhanalakshmi, Kajari Das, Medha Pandya, Sejal Shah, Ayushman Gadnayak, Sushma Dave, and Jayashankar Das

Subjects
Furin, Adenosine, Polypharmacology, SARS-CoV-2, viruses, Bioengineering, General Medicine, Ligands, Applied Microbiology and Biotechnology, Biochemistry, Antiviral Agents, COVID-19 Drug Treatment, Toll-Like Receptor 7, Spike Glycoprotein, Coronavirus, Humans, Neural Networks, Computer, Molecular Biology, Biotechnology
Abstract

Furin, a pro-protein convertase, plays a significant role as a biological scissor in bacterial, viral, and even mammalian substrates which in turn decides the fate of many viral and bacterial infections along with the numerous ailments caused by cancer, diabetes, inflammations, and neurological disorders. In the wake of the current pandemic caused by the virus SARS COV-2, furin has become the center of attraction for researchers as the spike protein contains a polybasic furin cleavage site. In the present work, we have searched for novel inhibitors against this interesting human target from FDA-approved antivirals. To enhance the selection of new inhibitors we employed Kohonen’s artificial neural network-based self-organizing maps for ligand-based virtual screening. Promising results were obtained which can help in drug repurposing and network pharmacology studies addressing the errors generated due to promiscuity/polypharmacology. We found 15 existing FDA antivirals having the potential to inhibit furin. Among these, six compounds have targets on many important human proteins (LDLR, FCGR1A, PCK1, TLR7, DNA, and PNP) also. These 15 drugs inhibiting furin could be studied in patients infected with many viruses including SARS COV-2. We also propose two promising candidate FDA drugs GS-441524 and Grazoprevir (MK-5172) for repurposing as inhibitors of furin. The best results were observed with GS-441524.

Published
2022

9. Contributors

Author

Laxmi R. Adil, Rashmi Ahire, Anshebo G. Alemu, Anshebo T. Alemu, Pallab K. Bairagi, Shahani Begum, Kamalakanta Behera, Dhiraj Bhatia, S.P. Bhatnagar, Satabdi Bhattacharjee, Debasis Bisoi, Prakash Bobde, Ch. G. Chandaluri, Moirangthem A. Chanu, Naveen K. Dandu, Anirban Das, Jayashankar Das, Hemlata Das, Dwiti K. Das, Sushma Dave, Vishakha Dave, Ayushman Gadnayak, Sayantani Garai, Goutam Ghosh, Sreejita Ghosh, Sougata Ghosh, Swati Goswami, Parameswar K. Iyer, Yogesh Jadhav, Sandesh Jadkar, Fahmida Khan, Prateek Khare, Mst N. Khatun, Sindhu Kilaru, Byoung-Suhk Kim, Kisan Kodam, Spoorthy Kolluri, Vijay Kumar, Dibyajit Lahiri, Lidong Li, N. Mahender Reddy, Indrani Medhi, Rasbindu Mehta, A.M. Vinu Mohan, Padmaja Mohanty, Jatindra N. Mohanty, Neeta Mohanty, Maheswata Moharana, Subrata Mondal, Vinod Morya, Dipro Mukherjee, Moupriya Nag, Vinod Nandre, Rahul Narasimhan, Ananya Nayak, Silpa P A, Sukdeb Pal, Deepak Panchal, Soumya S. Panda, Saroj Prasad Panda, Swagatika Panda, Medha Pandya, Sabyasachi Parida, Retwik Parui, Ravi Patel (Kumar), Snigdha Pattanaik, Subrat Kumar Pattanayak, Om Prakash, Anulipsa Priyadarshini, Sivaprakasam Radhakrishnan, Varun Rai, Pravat Rajbanshi, Anjali Rajwar, Kola Ramesh, Gubbala V. Ramesh, Satya Ranjan Misra, Rakesh Rawal, Rina Rani Ray, Swayamprabha Sahoo, Maheswata Sahoo, Tejaswini Sahoo, Satya Narayan Sahu, Jnana R. Sahu, Rojalin Sahu, Priyanka Samal, Debarchita Sarangi, D. Saritha, Deepak Senapati, Abhishek Sharma, Indu Sharma, Ram S. Singh, Vishal Singh (K.), Purusottam Tripathy, Suresh Waghmode, Shu Wang, and Ramesh B. Yathirajula

Published
2022
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13. List of contributors

Author

Amina Antonacci, Fabiana Arduini, Shahani Begum, Stephen Rathinaraj Benjamin, Joydeep Chakraborty, Seung-Cheol Chang, Hardik Churi, Jayashankar Das, Kajari Das, Trupti R. Das, Aditya Dave, Shivani Dave, Sushma Dave, Geanne Matos de Andrade, Tyciane de Souza Nascimento, M. Dhanalakshmi, Ayushman Gadnayak, Loknath Garhnayak, Mirna Garhnayak, Faezeh Ghorbanizamani, Tuncay Goksel, Swati Goswami, Penny P. Govender, Vivek A. Kamat, Fahmida Khan, Vijay Kumar, Aswini Kumar Kar, Abhijita Mahapatra, Anjisha Maharshi, Remya Mohanraj, Jatindra Nath Mohanty, Padmaja Mohanty, Abhijita Mohapatra, Maheswata Moharana, Hichem Moulahoum, Ananya Nayak, Reinaldo Barreto Oriá, Sangram Panda, Medha Pandya, Rohan Panwar, Santanu Patra, Subrat Kumar Pattanayak, Janak Paudyal, S. Radhakrishnan, Shakti Rath, Cássia Rodrigues Roque, Pragyan Roy, Maheswata Sahoo, Pradyumna Sahoo, Swayamprabha Sahoo, Priyanka Samal, Madhappan Santhamoorthy, Viviana Scognamiglio, Sejal Shah, Richa Sharma, Sudheesh K. Shukla, Dinakaran Thirumalai, Kokila Thirupathi, Suna Timur, Kutsal Turhan, and Figen Zihnioglu

Published
2022
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14. Contributors

Author

Tanmai Agasam, Chetan Aware, Megha Bansal, Tushar Bharadwaj, M. Chamundeeswari, Ram Chandra, P.S. Chandrashekharaiah, P.D. Charan, J. Chitra, Pooja Dange, Michael K. Danquah, Jayashankar Das, Santanu Dasgupta, Stiti Prangya Dash, Shivani Dave, Sushma Dave, Dishant Desai, Rehan Deshmukh, Kasturi Dutta, Vinay Dwivedi, Ayushman Gadnayak, B. Gopal Samy, Piyush K. Gupta, Rukmani Hansdah, Jyoti Jadhav, Sharmili Jagtap, J. Jeba Mercy, Jaison Jeevanandam, J. Jeyakanthan, Abhipsa Kar, Ashraf Y.Z. Khalifa, Santosh Kodgire, Richa Kothari, Adarsh Kumar, Saroj Kumar, G. Mahendran, N. Manikandan, Gautam Kumar Meghwanshi, Jatindra Nath Mohanty, Padmaja Mohanty, Madhusmita Mohapatra, R. Nabil, Ananya Nayak, Vinod Kumar Nigam, Sharadwata Pan, Soumya Pandit, Dinesh Prasad, Jay Kishor Prasad, N.K. Prasanna Kumari, Praveen Purohit, Marzuqa Quraishi, Richa Raghuwanshi, Shubham Raina, S. Rajendren, Gurdeep Rastogi, Shruti Rawat, Ayush Singha Roy, Uma Shankar Sagaram, Maheswata Sahoo, Swayamprabha Sahoo, Muthu Kumar Sampath, A. Sankaranarayanan, Debanjan Sanyal, Angana Sarkar, Debapriya Sarkar, Pradip Sarkar, T. Savitha, Nishit Savlab, Nishant Saxena, Masirah Zahid Shah, Abhishek Sharma, Jai Gopal Sharma, Ajay Kumar Singh, Har Mohan Singh, Sangeeta Singh, Sunita Singh, Varsha Vasantrao Sonkamble, Pulkit Srivastava, K. Tamilarasan, Neha Tiwari, V.V. Tyagi, Abhishek Vashishtha, Nilesh Shirish Wagh, Prashant Rajesh Wagh, and Anjali Yadav

Published
2022
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15. Artificial Neural Network Based Study Predicting GS-441524 As Potential Inhibitor of SARS COV-2 Activator Protein Furin: A Polypharmacology Approach

Author

Sushma Dave, Kajari Das, Jayashankar Das, Ayushman Gadnayak, Medha Pandya, Dhanalakshmi Menamadathil, and Sejal Shah

Subjects
Virtual screening, Drug repositioning, Grazoprevir, biology, viruses, biology.protein, Computational biology, Polypharmacology, TLR7, Ligand (biochemistry), Furin, Repurposing
Abstract

Furin, a pro-protein convertase, plays a significant role of biological scissor in bacterial, viral, and even mammalian substrates which in turn decides the fate of many viral and bacterial infections along with the numerous ailments caused by cancer, diabetes, inflammations, and neurological disorders. In the wake of the current pandemic caused by the virus SARS COV-2, furin has become the center of attraction for researchers. In the present work, we have searched for novel inhibitors against this interesting human target from FDA-approved antivirals. To enhance the selection of new inhibitors we employed Kohonen’s-artificial neural network-based self-organizing maps for ligand based virtual screening. Promising results were obtained which can help in drug repurposing and network pharmacology studies addressing the errors due to promiscuity/polypharmacology. We found 15 existing FDA antivirals having the potential to inhibit furin. Among these, six compounds have targets on other important human proteins (LDLR, FCGR1A, PCK1, TLR7, DNA and PNP) also. These 15 drugs inhibiting furin could be studied in patients having many viral infections including SARS COV-2, which is known to have many interacting motifs like NSPs, ORFs, and spike protein. We also propose two promising candidate FDA drugs GS-441524 and Grazoprevir (MK-5172) to repurpose as inhibitors of furin. The best results were observed with GS-441524.

Published
2021
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16. Unravelling Vitamins as Wonder Molecules for Covid-19 Management via Structure-based Virtual Screening

Author

Medha Pandya, Amisha Patel, Jayashankar Das, Kajari Das, Sejal Shah, Ayushman Gadnayak, Dhanalakshmi Menamadathil, and Tanzil Juneja

Subjects
Virtual screening, Coronavirus disease 2019 (COVID-19), Human–computer interaction, viruses, Structure based, Biology, Wonder
Abstract

The emergence situation of coronavirus disease 2019 (COVID-19) pandemic has realised the global scientific communities to develop strategies for immediate priorities and long-term approaches for utilization of existing knowledge and resources which can be diverted to pandemic preparedness planning. Lack of proper vaccine candidate and therapeutic management has accelerated the researchers to repurpose the existing drugs with known preclinical and toxicity profiles, which can easily enter Phase 3 or 4 or can be used directly in clinical settings. We focused to justify even exploration of supplements, nutrients and vitamins to dampen the disease burden of the current pandemic may play a crucial role for its management. We have explored structure based virtual screening of 15 vitamins against non-structural (NSP3, NSP5, ORF7a, NSP12, ORF3a), structural (Spike & Hemagglutinin esterase) and host protein furin. The in silico analysis exhibited that vitamin B12, Vitamin B9, Vitamin D3 determined suitable binding while vitamin B15 manifested remarkable H-bond interactions with all targets. Vitamin B12 bestowed the lowest energies with human furin and SARS-COV-2 RNA dependent RNA polymerase. Furin mediated cleavage of the viral spike glycoprotein is directly related to enhanced virulence of SARS-CoV-2. In contrast to these, vitamin B12 showed zero affinity with SARS-CoV-2 spike protein. These upshots intimate that Vitamin B12 could be the wonder molecule to shrink the virulence by hindering the furin mediated entry of spike to host cell. These identified molecules may effectively assist in SARS-CoV-2 therapeutic management to boost the immunity by inhibiting the virus imparting relief in lung inflammation.

Published
2021
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17. Inferring Toll-Like Receptor induced epitope subunit vaccine candidate against SARS-CoV-2: A Reverse Vaccinology approach

Author

Shivarudrappa B. Bhairappanavar, Jatindra Nath Mohanty, Jayashankar Das, Maheswata Sahoo, Ananya Nayak, Bidyutprava Rout, and Ayushman Gadnayak

Subjects
Toll-like receptor, education.field_of_study, Innate immune system, Antigen, Pathogen-associated molecular pattern, Reverse vaccinology, Population, Pattern recognition receptor, Biology, education, Virology, Epitope
Abstract

Toll-Like Receptors (TLRs) are a group of Pattern Recognition Receptors (PRRs) which bind to the exogenous pathogen associated molecular patterns (PAMPs) like other PRRs; hence the main function is to sense the harmness and mediate the innate immune response to pathogens. TLRs play an important role in innate immune responses to infection. The host has evolved to use other TLR and PAMP agonists as agents to stimulate a protective inflammatory immune response against infection. Because only a small number of doses are given, TLR agonists appear to have greater potential and fewer safety concerns than other uses as vaccine adjuvants. In the present days, development of peptides targeting immune response can be approved for survival in biological monitoring systems before vaccine exposures. Peptide vaccines are easy to synthesize, more stable and relatively safe. In addition, production of peptides becomes simple, easily reproducible, fast and cost effective. Getting vaccinated against Covid-19, which has become a pandemic in the human population, is the most practical way to control the outbreak. The new coronavirus does not contain a drug or vaccine to prevent it from spreading to humans. To getting a proper vaccine candidate against the novel coronavirus, the present study used the reverse vaccinology approach by using a complete set of SARS-CoV-2 proteins; such as: Spike, Envelope, Nucleocapsid, Membrane, NSPs, and ORFs to extract the antigenic elements that produce B-cell, T-cell and IFN positive epitopes. These epitopes with precise binding to the Toll-Like receptors (1-10) have developed epitope based vaccine candidates. We have prioritized a set of epitopes based on their antigenicity, allergenicity, sequence conservation and projected population coverage world-wide. The selected epitopes were employed for in-silico docking interactions with Toll-Like receptors and molecular dynamic simulation confirmed the stability of the vaccine candidates resulting epitope of spike proteins with both the TLR 7 and 8 shows the best binding affinity. We believe that this ideal epitope vaccine candidate could enhance the immune response of the host and reduce the reinfection risk.

Published
2020
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20. Genome Wide Screening, Identification and Characterization of NAC Transcription Factors from Capsicum Species: An In Silico Approach

Author

Budheswar Dehury, Sambhunath Mandal, Swastik Swagat Mishra, and Ayushman Gadnayak

Subjects
0106 biological sciences, 0301 basic medicine, Genetics, 03 medical and health sciences, 030104 developmental biology, In silico, Identification (biology), Biology, 01 natural sciences, Genome, Transcription factor, 010606 plant biology & botany
Published
2016
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