Befunolol as a potential inhibitor of glycogen phosphorylase: an in silico approach

Pavani Nadavapalli Padmini Nadavapalli Kavya Sritha Bojja Kavishankar Gawli   

Open Access   

Published:  May 25, 2024

DOI: 10.7324/JABB.2024.133440
Abstract

Glycogen phosphorylase (GP) is a rate-limiting allosteric enzyme in the glycogenolysis pathway that contributes to hyperglycemia in type 2 diabetes (T2D). Hence, researchers consider GP a validated target to treat T2D. Commercial antidiabetic drugs are effective but have undesirable effects. Our search for a safer drug led us to investigate a potential GP inhibitor that could modulate blood glucose levels with minimal or no side effects. Herein, we report seven structural analogs of the reference compound N-acetyl-beta-D-glucopyranosyl amine (NBG) (analog of D-glucose) targeting the active site of human liver GPa (PDB ID: 1FC0). In silico molecular docking studies were conducted to predict GPa-ligand interactions. We analyzed drug-likeness and absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters using AutoDock 4.2, Discovery Studio, SwissADME, ProTox-II, and ADMETlab web tools. Among all compounds, befunolol (−8.83 kcal/mol) exhibited the highest affinity than NBG (−6.20 kcal/mol) for the binding pocket of GPa and inferred a good pharmacokinetic profile. Toxicological endpoint prediction analysis showed befunolol as a non-hERG blocker and non-carcinogenic with a drug score (0.95) higher than NBG (0.30) and an LD50 value of 922 mg/kg. A molecular dynamics simulation of befunolol and NBG for 100 ns using Schrödinger software revealed the stability of protein-ligand complexes. Overall, our findings suggest that befunolol could represent a potential therapeutic drug candidate worth exploring in cell-based and pre-clinical studies.


Keyword:     Absorption Distribution Metabolism Excretion Toxicity Diabetes Docking Glycogen phosphorylase Inhibitor Molecular dynamics simulations ProTox-II


Citation:

Nadavapalli P, Nadavapalli P, Bojja KS, Gawli K. Befunolol as a potential inhibitor of glycogen phosphorylase: an in silico approach. J App Biol Biotech. 2024. Online First. http://doi.org/10.7324/JABB.2024.133440

Copyright: Author(s). This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike license.

HTML Full Text
Reference

1. Ekstrom JL, Pauly TA, Carty MD, Soeller WC, Culp J, Danley DE, et al. Structure-activity analysis of the purine binding site of human liver glycogen phosphorylase. Chem Biol 2002;9:915-24. https://doi.org/10.1016/S1074-5521(02)00186-2

2. Mechchate H, Es-Safi I, Bourhia M, Kyrylchuk A, El Moussaoui A, Conte R, et al. In-vivo antidiabetic activity and in-silico mode of action of LC/MS-MS identified flavonoids in Oleaster leaves. Molecules 2020;25:5073. https://doi.org/10.3390/molecules25215073

3. Somsák L, Czifrák K, Tóth M, Bokor E, Chrysina ED, Alexacou KM, et al. New inhibitors of glycogen phosphorylase as potential antidiabetic agents. Curr Med Chem 2008;15:2933-83. https://doi.org/10.2174/092986708786848659

4. Klabunde T, Wendt KU, Kadereit D, Brachvogel V, Burger HJ, Herling AW, et al. Acyl ureas as human liver glycogen phosphorylase inhibitors for the treatment of Type 2 diabetes. J Med Chem 2005;48:6178-93. https://doi.org/10.1021/jm049034y

5. Oikonomakos NG, Schnier JB, Zographos SE, Skamnaki VT, Tsitsanou KE, Johnson LN. Flavopiridol inhibits glycogen phosphorylase by binding at the inhibitor site. J Biol Chem 2000;275:34566-73. https://doi.org/10.1074/jbc.M004485200

6. Rocha S, Aniceto N, Guedes RC, Albuquerque HM, Silva VL, Silva AM, et al. An in silico and an in vitro inhibition analysis of glycogen phosphorylase by flavonoids, styrylchromones, and pyrazoles. Nutrients 2022;14:306. https://doi.org/10.3390/nu14020306

7. Daina A, Michielin O, Zoete V. SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 2017;7:42717. https://doi.org/10.1038/srep42717

8. Dong J, Wang NN, Yao ZJ, Zhang L, Cheng Y, Ouyang D, et al. ADMETlab: A platform for systematic ADMET evaluation based on a comprehensively collected ADMET database. J Cheminform 2018;10:29. https://doi.org/10.1186/s13321-018-0283-x

9. Banerjee P, Eckert AO, Schrey AK, Preissner R. ProTox-II: A webserver for the prediction of toxicity of chemicals. Nucleic Acids Res 2018;46:W257-63. https://doi.org/10.1093/nar/gky318

10. Rath VL, Ammirati M, LeMotte PK, Fennell KF, Mansour MN, Danley DE, et al. Activation of human liver glycogen phosphorylase by alteration of the secondary structure and packing of the catalytic core. Mol Cell 2000;6:139-48. https://doi.org/10.1016/S1097-2765(05)00006-7

11. Drwal MN, Banerjee P, Dunkel M, Wettig MR, Preissner R. ProTox: A web server for the in silico prediction of rodent oral toxicity. Nucleic Acids Res 2014;42:W53-8. https://doi.org/10.1093/nar/gku401

12. Martin YC. A bioavailability score. J Med Chem 2005;48:3164-70. https://doi.org/10.1021/jm0492002

13. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2001;46:3-26. https://doi.org/10.1016/S0169-409X(00)00129-0

14. Pathak M, Ojha H, Tiwari AK, Sharma D, Saini M, Kakkar R. Design, synthesis and biological evaluation of antimalarial activity of new derivatives of 2,4,6-s-triazine. Chem Cent J 2017;11:132. https://doi.org/10.1186/s13065-017-0362-5

15. Clark DE. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. J Pharm Sci 1999;88:807-14. https://doi.org/10.1021/js9804011

16. Hollenberg PF. Characteristics and common properties of inhibitors, inducers, and activators of CYP enzymes. Drug Metab Rev 2002;34:17-35. https://doi.org/10.1081/DMR-120001387

17. Van Waterschoot RA, Schinkel AH. A critical analysis of the interplay between cytochrome P450 3A and P-glycoprotein: Recent insights from knockout and transgenic mice. Pharmacol Rev 2011;63:390- 410. https://doi.org/10.1124/pr.110.002584

18. Guengerich FP. Cytochrome P-450 3A4: Regulation and role in drug metabolism. Annu Rev Pharmacol Toxicol 1999;39:1-17. https://doi.org/10.1146/annurev.pharmtox.39.1.1

19. Sadeghi M, Moradi M, Madanchi H, Johari B. In silico study of garlic (Allium sativum L.)-derived compounds molecular interactions with α-glucosidase. In Silico Pharmacol 2021;9:11. https://doi.org/10.1007/s40203-020-00072-9

Article Metrics
19 Views 5 Downloads 24 Total

Year

Month

Related Search

By author names

Similar Articles

Correlation between plant distribution and edaphic factors in coastal plains of Jazan region, Saudi Arabia

A. A. Salman

Impact of chemical properties of soil on spore density, colonization, and distribution of native arbuscular mycorrhizal fungi associated with Capsicum annuum L.

Komal Chandrakant Dhumal, Bharat Pandharinath Shinde

Distribution and species listing of wild macrofungi in Sitio Canding, Barangay Maasin, San Clemente, Tarlac Province, Philippines

Rich Milton Dulay, Jose Santos Carandang VI, Sofronio Kalaw, Renato Reyes

Dengue infection profile in Gujarat, West India: A recent report

Nishita S. Naik, Shiva V. Murarka, Dhariya Sanghrajka, Bhavini S. Shah, Rutvik J. Raval, Mandava V. Rao

Computer aided drug design of florfenicol to target chloramphenicol acetyltransferase of vibriosis causing pathogens

Ratul Bhowmik, Shubham Roy, Sounok Sengupta, Lokesh Ravi

Toxicological effect of pretilachlor on some physiological processes of cyanobacterium Synechocystis sp. strain PUPCCC 64

Davinder Pal Singh, Jasvirinder Singh Khattar, Alka, Gurdeep Kaur, Yadvinder Singh

Metabolic activities and health indices of African catfish (Clarias gariepinus) fed varying levels of Zingiber officinale root

Adegbesan Sherifat Ibidunni, Obasa Samuel Olubodun, Abdulraheem Ikililu

Toxicological effect of pendimethalin on some physiological parameters of the diazotrophic cyanobacterium Desmonostoc muscorum PUPCCC 405.10

Manzoor Ahmad Bhat, Davinder Pal Singh, Jasvirinder Singh Khattar, Ram Sarup Singh

Integration of mutational and molecular docking studies: An in silico approach to assess the stability and binding potential of CYP3A4

Archana Anthappagudem, Sreenivas Enaganti, Bhima Bhukya

Effect of external pH on cyanobacterial phycobiliproteins production and ammonium excretion

Ojit Singh Keithellakpam, Tiwari Onkar Nath, Avijeet Singh Oinam, Indrama Thingujam, Gunapati Oinam, Sharma Gauri Dutt

Nanocomposites based on bacterial cellulose in combination with osteogenic growth peptide for bone repair: cytotoxic, genotoxic and mutagenic evaluations

Raquel Mantuaneli Scarel-Caminagaa, Sybele Saskab, Leonardo Pereira Franchic, Raquel A. Santose, Ana Maria Minarelli Gaspara, Ticiana S.O. Capotea, Sidney José Lima Ribeirob, Younés Messaddeqb, Reinaldo Marchetto b, Catarina S. Takahashic d

Allelopathic efficacy of aqueous extracts of Zingiber officinale Rosc. on germination, vigour, growth and yield of Vigna radiata L.

P. Basalingamma, N. K. Hemanth Kumar, Shobha Jagannath

Enzymatic responses of Clarias gariepinus (Burchell, 1822) exposed to sub-lethal concentrations of an oilfield wastewater

Nedie Patience Akani, Ugwemorubon Ujagwung Gabriel

Effects of Vitex doniana leaf extract on aluminium-induced toxicity in male albino Wistar rats

O. E. Yakubu , O. F. C. Nwodo, C. Imo, M. Abdulrahaman, L. B. Uyeh

In-vitro Assessment of Carbendazim and Copper oxychloride cytotoxicity on HaCaT and HepG2 human cell lines

Diksha Sateesh Bakre, Basappa Basawanneppa Kaliwal

Therapeutic potential of harmaline, a novel alkaloid, against cervical cancer cells in vitro: Apoptotic induction and DNA interaction study

Paromita Bhattacharjee, Sarita Sarkar, Tapas Ghosh, Kakali Bhadra

Boron toxicity induces altered expression of miRNAs in French bean (Phaseolus vulgaris L.)

M. N. Jyothi, S. Usha, B. Suchithra , T.K. Syeda Ulfath, V.R. Devaraj, R. Nagesh Babu

Cytotoxicity and antiproliferative effects of ethyl acetate fraction of Padina australis against MCM-B2 and K562 cell lines.

Heder Djamaludin, Maria Bintang, Bambang Pontjo Priosoeryanto

The effect of fresh stem juice extract of Costus afer on the cytohistomorphology of the kidney in aspirin-treated Wistar rats

Idorenyin U Umoh, AN Aquaisua, NM Udo

Low dose and subchronic Aroclor 1254 induced histopathological changes in mice kidney

Jalpa Raja, Shweta Pathak, Rahul Kundu

Antiproliferative activities of Althaea ludwigii L. extract on Michigan Cancer Foundation-7 breast cancer cell line

Zinah Essam Hameed Alshaya, Enas Jawad Kadhim, Hayder B. Sahib

Comparative study of the toxicity of hydroethanolic extracts of the root and stem barks of Cassia sieberiana D.C. on Wistar rats

Kodjo Selom Evenamede, Kafui Kpegba, Kokou Idoh, Amegnona Agbonon, Oudjaniyobi Simalou, Pakoupati Boyode, Oyegunle Emmanuel Oke, Messanvi Gbeassor

Assessing cytotoxicity and antiproliferation effects of Sida rhombifolia against MCA-B1 and A549 cancer cells

Lisnawati Tumanggor, Maria Bintang, Bambang Pontjo Priosoeryanto

Bioaccumulation of heavy metal lead (Pb) in different tissues of brackish water fish Mugil cephalus (Linnaeus, 1758)

Vardi Venkateswarlu, Chenji Venkatrayulu

Cr(VI) toxicity inhibits microbe enhanced plant growth promotion without affecting bioremediation potential

Vineet Kumar, Rishabh Anand Omar, Pramila Devi Umrao, Shilpa Deshpande Kaistha

Biochemical and liver histological changes in rats exposed to sub-lethal dose of Uproot-pesticide and the protective potentials of nutritional supplements

Cosmas Onyekachi Ujowundu, Kingsley Isaac Ogamanya, Favour Ntite Ujowundu, Victoria Ojone Adejoh, Calistus I. Iheme, Kalu Okereke Igwe

Acute toxicity evaluation of homeopathic preparation of Gymnema sylvestre and analysis of its chemical constituents

Avanish Shukla, Imtiaz Khalid Muhammed, Ravi Sheshala, Ibrahim Usman Mhaisker, Krishna Rampal

A subchronic toxicity test of Flacourtia rukam stem bark extract on the albino rat Rattus noverticus (Wistar strain)

Muharni Muharni, Fitrya Fitrya, Oki Saputra, Heni Yohandini, Julinar Julinar

Biodegradation potential of an estuarine bacterium Bacillus megaterium PNS 15 against an azo dye, Reactive Blue 194

Kandasamy Sivasubramani, Punamalai Ganesh, Paramasivam Sivagurunathan, Kasinathan Kolanjinathan, Hemalatha Raman

Evaluation of acute and sub-acute toxicity assessment of marine diatom Thalassiosira weissflogii

Ashashalini Albert, Syed Ali Mohamed Yacoob, Anuradha Venketraman, Ravikumar Sundaram, Habeeb Shaik Mohideen

Bacterial bioremediation: Strategies adopted by microbial-community to remediate lead from the environment

Afreen Shahid, Chitranshu Pandey, Farhan Ahmad, Aisha Kamal

Assessment of sublethal toxicity using proliferation markers in fish cell line-ICG exposed to agrochemicals

Ankita Salunke, Parth Pandya, Ankur Upadhyay, Pragna Parikh

Anti-proliferative activities of solasodine extracts from different Solanum spp. cell cultures on colon and bone carcinoma cell lines

Vijaykumar Deshmukh,, Sangeeta Ballav, Soumya Basu, Sanjay Mishra,, Jyoti Deshpande, Minal Wani

Suppression of the RAGE gene expression in RAW 264.7 murine leukemia cell line by ethyl acetate extract of Mikania micrantha (L.) Kunth.

Alex Zohmachhuana, Malsawmdawngliana Tlaisun, Vabeiryureilai Mathipi, Lalrinzuali Khawlhring, Joyce Sudandara Priya

Characterization of tannery effluents by analyzing the recalcitrant organic pollutants and phytotoxicity assay

Sandeep Kumar, Ashutosh Yadav, Annapurna Maurya,,Shalini G. Pratap, Pramod Kumar Singh, Abhay Raj,

In silico studies of viral protein inhibitors of Marburg virus using phytochemicals from Andrographis paniculata

Ragupathy Hariprasath, Chandrasekar Akashpriya, Vasantha Veerappa Lakshmaiah, Nagella Praveen

Additive and antagonistic effects of selected polyphenols on biochemical indices of isoproterenol-induced toxicity in Wistar rats

Grace Jadesola Oyinbogbola, Mary Tolulope Olaleye, Aanuoluwapo Ruth Adetuyi, Ibrahim Olabayode Saliu, Afolabi Clement Akinmoladun

Evaluation of the antibacterial activity of Coccinia grandis, against bacteria isolated from chronic suppurative otitis media infection

Debasmita Dubey, Santosh Kumar Swain, Smarita Lenka, Rajesh Kumar Meher, Biswakanth Kar, Shakti Rath

Detrimental effects of microplastics in aquatic fauna on marine and freshwater environments – A comprehensive review

Irene Monica Jaikumar, Majesh Tomson, Manikantan Pappuswamy, Krishnakumar V, Anushka Shitut, Arun Meyyazhagan, Balamuralikrishnan Balasubramnaian, Vijaya Anand Arumugam

A subchronic toxicity test of a combination of n-hexane and ethyl acetate fraction of rose myrtle leaves (Rhodomyrtus tomentosa [Ait.] Hassk) on male white rats

Salni Salni, Herlina Herlina, Aprila Purnamasari

Multitargeted molecular docking study of phytochemicals on hepatocellular carcinoma

Vikas Jha, Anjali Bhosale, Prakruti Kapadia, Agraj Bhargava, Arpita Marick, Zahra Charania, Omkar Parulekar, Mafiz Shaikh, Bhakti Madaye

Degradation and detoxification of monocrotophos using bacterial consortium

Priyanka Harenkumar Jokhakar, Pravin R Dudhagara

Molecular characterization and expression profiling of arsenic mediated stress-responsive genes in Dawkinsia tambraparniei (Silas, 1954)

Selvakumar Sakthivel,, Anand Raj Dhanapal,, Venkataa Suresh Munisamy, Mohammed Parvez Nasirudeen, Varatharaji Selvaraj, Vijay Velu, Annadurai Gurusamy

In vitro virucidal activity of Kyllinga nemoralis aqueous extract against herpes simplex virus

Noor Zarina Abd Wahab, Tharane Ganasen, Nor Iza A.Rahman, Nazlina Ibrahim

Arsenic contamination in the food chain: A threat to food security and human health

Siril Singh, Rajni Yadav, Sheenu Sharma, Anand Narain Singh

Effects of herbicide on various life forms with special reference to the paddy fields in the Eastern Belts of India

Tripti Kanda, Rupanshee Srivastava, Sadhana Yadav, Nidhi Singh, Rajesh Prajapati, Shivam Yadav, Rajeev Mishra, Neelam Atri

Effect of pre emergence herbicides on weed dynamics and production potential of rice (Oryza sativa) under SRI

G. Bhargavi, A. Sundari, S. Kalaisudarson, G. Usharani

Toxicity and safety profiling of Flacourtia jangomas (Lour.) Raeusch fruit and leaf methanolic extract in Sprague Dawley rats

Akshaya Pai, K. Chandrakala Shenoy

Genoprotective potentials of two traditional medicinal plants Scoparia dulcis L. and Vernonia cinerea (L.) Less.

Jimsy Johnson, Leyon Varghese

Solid-state fermentation of pigment producing endophytic fungus Fusarium solani from Madiwala lake and its toxicity studies

Bhoomika Prakash Poornamath, Suma Sarojini, Saranya Jayaram, Soma Biswas, Anand Kaloor, Mridul Umesh

Phytochemicals of Nardostachys jatamansi as potential inhibitors of HCV E2 receptor: An in silico study

Lalrintluanga Hnamte, Praveen Nagella, Aatika Nizam, Vasantha Veerappa Lakshmaiah

Cytotoxicity, acute, and sub-chronic toxicity of the Arctium tomentosum Mill. root extract

Arailym Aitynova, Nailya Ibragimova, Tamara Shalakhmetova, Karina Vassilyeva, Diana Issayeva

Evaluation of cytotoxicity and antiviral activity of Kyllinga nemoralis leaves and stems methanolic extract

Noor Zarina Abd Wahab, Syamila Izzati Mohd Saidi, Nor Iza A.Rahman, Nazlina Ibrahim

Modulation of some biochemical complications arising from alloxan-induced diabetic conditions in rats treated with Senna occidentalis leaf extract

Ojochenemi Ejeh Yakubu, Okwesili Fred Chiletugo Nwodo, Chinedu Imo, Sylvester Michael Chukwukadibia Udeh, Mikailu Abdulrahaman, Maryval Ogaku Ogri

Hypoglycemic and hypolipidemic effects of Aerva lanata (Linn.) on alloxan induced diabetic rats

Ramalingam Vidhya , Rajangam Udayakumar

In vitro anti-amylase activity of some Indian dietary spices

Bhosale Hemlata, Gawali Pornima, Kadam Tukaram, Baisthakur Pankaj

Identification of TNF-Þ-308G/A (rsl800629) polymorphism in Bangladeshi population related to type-2 diabetes

Dipa Roy, Md Sk Shahid Ullah, Bristy Basak, Md. Mahmudul Hasan, Maisha Tanzim, Ariful Haque

Chronic cold exposure aggravates oxidative stress in reproductive organs of STZ-induced diabetic rats: Protective role of Moringa oleifera

Hanumanthappa Rakesh, Saumya S. Mani, Piler Mahaboob Basha

Correlates of sperm quality parameters and oxidative stress indices in diabetic rats exposed to cold stress: Role of Moringa oleifera leaf extract

Piler Mahaboob Basha, Hanumanthappa Rakesh, Saumya S. Mani

The linkage between the second wave of COVID-19 and the severity of mucormycosis in India

Kshama Wamanrao Murarkar, Shilpa Prakash Mankar

Study of in vitro activity on glucose uptake of 3T3L1 cells, RIN5f cells, and glycemic index stimulation inhibitory effect of Abutilon indicum (L.) extract

L. Lavanya, V. Veeraraghavan, Renuka Srihari, C. N. Prashantha

Investigating Musa paradisiaca (Var. Nanjangud rasa bale) pseudostem in preventing hyperglycemia along with improvement of diabetic complications

Ramith Ramu,, Prithvi S Shirahatti, Deepika TH, Shrisha Naik Bajpe, Navya Sreepathi,, Shashank M Patil, Nagendra Prasad MN

Meta-analysis of Type 2 diabetes and insulin resistance gene expression datasets to decipher their associated pathways

Aditya Saxena, Nitish Mathur, Uma Chaudhary, Utkarsh Raj, Sneha Rai, Sandeep Kumar Mathur

In silico screening and analysis of candidate microRNA-target interaction involved in progression of prediabetes to Type II Diabetes Mellitus

Angel Mendonca, Prabu Thandapani, Priya Swaminathan, Sujatha Sundaresan

Homology Modelling and Molecular Docking Study of Voltage Gated Ion Channels for their Role in Plant Abiotic Stress

Ravi Ranjan Kr. Niraj, Nikita Singh, Sween and Ajit Kumar

Predicted interaction of human Ribosomal Protein S15 with Fragile X Mental Retardation Protein

Edmund Ui-Hang Sim, Xiang-Ru Ma, Stella Li-Li Chan, Choon-Weng Lee, Kumaran Narayanan

CD and Computational studies on Aβ (1-16) suggests determinants of ligand binding and plausible prevention of metal induced toxicity via Betaine like molecules

Priya Narayan, D. Jagadeesh Kumar, M. Govinda Raju, H. G. Nagendra, K. R. K. Easwaran

Antibacterial potential of Caesalpinia bonducella extracts and their isolated phytoconstituents: in vitro and in silico analysis

S R Santosh Kumar, Sudhesh L Shastri, Venkatesh R, K Pradeepa, V Krishna

Predicting receptor for mannose-binding lectin on neutrophil surface

Pankaj Kumar Patel, Sumati Hajela, Sadhana Sharma, Krishnan Hajela

Comparative modeling of sodium- and chloride-dependent GABA transporter 1 and docking studies with natural compounds

Nitya Bankupalli, Shravan Kumar Gunda, Mahmood Shaik

Molecular docking and its application in search of antisickling agent from Carica papaya

Dibya Ranjan Das, Dhanesh Kumar, Pravind Kumar, Bisnu Prasad Dash

In silico perceptions in structural elucidation of Exo-ß-1,4-glucanase and Endo-ß-1,3-glucanase from Streptomyces spp.

Lekshmi K. Edison, S. R. Reji, N. S. Pradeep

Virtual screening for novel inhibitors of human Histone Deacetylase 6: Promising new leads for Oral Squamous Cell Carcinoma

Sandhya Vijayasarathy, Jhinuk Chatterjee

Ab-initio modelling and docking evaluation of geographically derived coat proteins of chilli leaf curl virus with flavonoids and chemical compounds

Gnanaprakash Jeyaraj, Habeeb Shaik Mohideen, A. Swapna Geetanjali

Biochemical evaluation and molecular docking studies on encapsulated astaxanthin for the growth inhibition of Mycobacterium tuberculosis

Suganya Vasudevan, Anuradha Venkatraman, Syed Ali Mohammed Yahoob, Sasirekha, Malathi Jojula, Ravikumar Sundaram, P Boomi

Molecular docking of active compounds from Phoenix pusilla root extract against antidiabetic and anti-inflammatory drug targets

Vijayabharathi Saravanan, Anuradha Venkatraman, Habeeb Shaik Mohideen

Atherosclerotic plaque regression and HMG-CoA reductase inhibition potential of curcumin: An integrative omics and in-vivo study

Priyanka Riyad, Ashok Purohit, Karishma Sen, Heera Ram

Molecular docking of fucoidan (a polysaccharide compound Turbinaria conoides) with carbonic anhydrase IX—A potent target molecule in breast cancer

Santhanam Revathi Chitra, Syed Ali Mohamed Yahoob, Anuradha Venkatraman

Computational ligand–receptor docking simulation of piperine with apoptosis-associated factors

Adrianne Dien-Yu Vong, Siaw-San Hwang, Xavier Wezen Chee, Edmund Ui-Hang Sim

Identification of phytocompounds from Paris polyphylla Smith as potential inhibitors against two breast cancer receptors (ERÞ and EGFR tyrosine kinase) through chromatographic and In silico approaches

Debmalya Das Gupta, Saurov Mahanta, Sasti Gopal Das, Sanjib Kumar Das, Dipayan Paul, Hui Tag, Pallabi Kalita Hui

In silico modeling, docking of ThPON1-like protein, and in vitro validation of pesticide tolerance in Trichoderma harzianum

Archana Kumari, Krishna Sundari Sattiraju

Evaluating the anti-inflammatory potential of Mesua ferrea linn. stem bark through network pharmacology approach

Jyothsna Kalyana Sundaram, Manjunatha Hanumanthappa, Shivananada Kandagalla, Sharath Belenahalli Shekarappa, Pavan Gollapalli, Umme Hani

Phytochemical composition and antiproliferative activity of Opuntia elatior Mill.: In vitro and in silico studies on breast cancer cell line MCF-7

Foram Patel, Khushali Upadhyay, Denni Mammen, Elizabeth Robin, A.V. Ramachandran, Darshee Baxi

In silico analysis of garlic phytochemicals binding affinities to skeletal muscle atrophy linked factors through molecular docking

Monika Monika, Sanjeev Gupta, Anita Dua, Ashwani Mittal

Molecular docking analysis of Carica papaya leaf’s bioactive components as prolactin production modulator

Yanti Herawati,, Umi Kalsum, I. Wayan Arsana, Edy Mustofa, Bambang Rahardjo, Karyono Mintaroem, Lelly Yuniarti, Lilis Hadiyati, Teguh W. Sardjono

A validated HPTLC quantification of artemisinin from different extracts of Artemisia annua L. and its inhibitory activity against serine hydroxyl methyltransferase (SHMT)

Ibrahim Isyaku Muhammad, Devendra Kumar Pandey

Expression analysis of recombinant Vigna radiata plant defensin 1 protein in transgenic tobacco plants

Hoang Thi Thao , Nguyen Thi Ngoc Lan, Ho Manh Tuong, Nguyen Vu Thanh Thanh, Le Van Son, Chu Hoang Mau

Inducible Antimicrobial Compounds (Halal) Production in Honey Bee Larvae (Apis mellifera) from Rumaida, Taif by injecting of various dead Microorganisms extracts

Abd-ElAziem Farouk, N. Thoufeek Ahamed, Othman AlZahrani, Akram Alghamdi, AbdulAziz Bahobail

In Vitro Antidiabetic and Anti-oxidant Activities of Methanol Extract of Tinospora Sinensis

Anindita Banerjee, Bithin Maji, Sandip Mukherjee, Kausik Chaudhuri, Tapan Seal

In vitro antimicrobial activity of betel, Piper betle leaf extract against Vibrio alginolyticus isolated from Asian sea bass, Lates calcarifer

Ahmad Baihaqi Othman, Mohd Zamri Saad , Nik Haiha Nik Yusof, Siti Zahrah Abdullah

A study of endophytic fungi Neofusicoccum ribis from Gandaria (Bouea macrophylla Griffith) as enzyme inhibitor, antibacterial, and antioxidant

Trisanti Anindyawati, Praptiwi

Time-kill assay and post-antibiotic effect of acetone extract from the stem bark of Canarium odontophyllum against Methicillin-resistant Staphylococcus aureus Mu50 strain

Dayang Fredalina Basri, Nur Azmina Yahya, Nur Amira Mohd Shamsuddin

A novel strategy for disarming quorum sensing in Pseudomonas aeruginosa-Chlorella emersonii KJ725233

Sneha Sawant Desai, Reema Devi Singh, Sukhendu B Ghosh, Varsha Kelkar

Impact of oxidizing, reducing, and stabilizing agents on the inhibitory properties of Cyamopsis tetragonoloba trypsin inhibitor

Preeti Patidar, Mahima Golani, Sumati Hajela, Krishnan Hajela

Statistical optimization of fermentation media for beta lactamase inhibitor kalafungin production from marine Streptomyces sp. SBRK1

Thankaraj Rajam Jabila Mary, Rajaretinam Rajesh Kannan, Appadurai Muthamil Iniyan, Samuel Gnana Prakash Vincent

Bioactivity prediction and molecular docking of phytocompounds from Drynaria quercifolia against osteoarthritis receptors

Raja Lakshman Raj, Giridharan Bupesh, Vaidya Gayatri, Pandiyan Tamizharasi

Efflux pump and its inhibitors: Cause and cure for multidrug resistance

Fatema Saabir, Ayesha Hussain, Mansura Mulani, Snehal Kulkarni, Shilpa Tambe

Effect of bacteriophages and chamber bitter (Phyllanthus amarus) in combination on Vibrio parahaemolyticus

Truong Thi Bich Van, Do Tan Khang, Le Viet Dung, Le Hoang Bao Ngoc, Nguyen Pham Anh Thi, Tran Thanh Men, Vo Ngoc Tram Anh, Nguyen Kim Thoa

Identification of matrix metalloproteinases inhibitors from methanol extract of Peltophorum pterocarpum leaves

Bhimrao V. Jaiwal, Faiyaz K. Shaikh, Sarwan W. Bradosty, Ajit B. Patil, Raghavendra L. S. Hallur

A novel trypsin inhibitor peptide MoCh I with antimicrobial activity derived from Momordica charantia

Samriti Dogra, Rajesh Biswas, Rupinderjeet Kaur, Sangeeta Sharma, Kakoli Biswas

Novel use of probiotic as acetylcholine esterase inhibitor and a new strategy for activity optimization as a biotherapeutic agent

Abdulrahman M. Qadah, Amr A. El-Waseif, Heba Yehia

Use of enterocin MSW5 in combination with antibiotics to increase the antimicrobial and antibiofilm efficacy against foodborne pathogens

Mansi Umeshbhai Shukla, Dhruv Valand, Shilpa Akshaya Gupte

Thermal treatment and inhibition study with non-toxic product of polyphenol oxidase from Mediterranean Palm heart (Chamaerops humilis L.)

Abdelaziz Bouchaib, Abdellatif Ben Abdellah, Tarik Chafik, Amine Laglaoui, Abdelhay Arakrak, Mohamed Bakkali, Abdelaziz Benjouad, Amal Maurady