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In silico analysis of phytochemical compounds for optimizing the inhibitors of HMG CoA reductase

J. Mercy Jasmine and R. Vanaja

DOI: 10.7324/JAPS.2013.3908Pages: 043-047

Identification of novel PPARγ agonist from GC-MS analysis of ethanolic extract of Cayratia trifolia (L.): a computational molecular simulation studies

Palanisamy CHELLA PERUMAL, Sundaram SOWMYA, Prabhakaran PRATIBHA, Balasubramanian VIDYA, Palanirajan ANUSOORIYA, Thangarajan STARLIN, Ramasamy VASANTH, D. JEYA SUNDRA SHARMILA, Velliyur Kanniappan GOPALAKRISHNAN

DOI: 10.7324/JAPS.2014.40902Pages: 006-011

Virtual screening of co-formers for ketoprofen co-crystallization and the molecular properties of the co-crystal

S. Siswandi, Taofik Rusdiana, Jutti Levita

DOI: 10.7324/JAPS.2015.50613Pages: 078-082

Synthesis, Evaluation and in silico studies of 1,8-Naphthyridine derivatives against antimicrobial activity

Sakshi Sachdeva, Sonam Bhatia, Amit Mittal, Manish Sinha

DOI: 10.7324/JAPS.2015.50709Pages: 053-059

Computational studies on PLK1 delta gene in cancer diseases

K Aarthi, J Febin Prabhu Dass, Preeti Tabitha Louis, I Arnold Emerson

DOI: 10.7324/JAPS.2015.510.S13Pages: 074-079

In silico investigation of black tea components on α-amylase, α-glucosidase and lipase

Satabdee Mohapatra, Alisha Prasad, Farhan Haque, Sonali Ray, Bratati De, Sirsendu Sekhar Ray

DOI: 10.7324/JAPS.2015.501207Pages: 042-047

Synthesis, Evaluation and Docking Study of 1, 3, 5-Triazine Derivatives as Cytotoxic Agents against Lung Cancer

Marwa F. Balaha, Mervat H. El-Hamamsy, Nabawya A. Sharaf El-Din, Nageh A.El-Mahdy

DOI: 10.7324/JAPS.2016.60405Pages: 028-045

Synthesis, bioactivity and Docking Study of Some New Indole-hydrazone Derivatives

N. Sharaf El-Din, A. Barseem

DOI: 10.7324/JAPS.2016.601211Pages: 075-083

Synthesis and molecular docking of novel non-cytotoxic anti-angiogenic sulfonyl coumarin derivatives against hepatocellular carcinoma cells in vitro

Eslam R. El- Sawy, Manal Sh Ebaid, Hanaa M. Rady, Aziza B. Shalby, Khadiga M. Ahmed, Heba M. Abo-Salem

DOI: 10.7324/JAPS.2017.70207Pages: 049-066

Structure based Pharmacophore modeling, Virtual screening and Molecular Docking of Potential Phytochemicals against HSP70

Sangeetha Kothandan, R. P. Sasikala, K. S. Meena

DOI: 10.7324/JAPS.2017.70218Pages: 137-141

Novel Thiadiazole Derivatives as Bcr-Abl Tyrosine Kinase Inhibitors

Vijayakumar Subramanian, Sulaiman Ali Muhammad, Kaveri Sundaram, Subban Ravi

DOI: 10.7324/JAPS.2017.70311Pages: 068-076

Molecular docking study on the interaction between 2-substituted-4,5-difuryl Imidazoles with different Protein Target for antileishmanial activity

Julio Alberto Rojas Vargas, America García Lopez, Mariana Castro Piñol, Matheus Froeyen

DOI: 10.7324/JAPS.2018.8303Pages: 014-022

Computational investigation of marine bioactive compounds against E6 oncoprotein of Human Papilloma Virus-HPV16

Pavithra Dhamodharan, Nirmaladevi Ponnusamy, Rajasree Odumpatta, Sajitha Lulu, Mohanapriya Arumugam

DOI: 10.7324/JAPS.2018.8404Pages: 023-032

Deciphering the Binding of Natural Terpenoids to Mycobacterium tuberculosis Type III Polyketide Synthase18 (PKS18): An In-Silico Approach

Akanksha Sharma, Mohammad Hayatul Islam, Nida Fatima, Tarun K. Upadhyay, M. Kalim A. Khan, Upendra N. Dwivedi, Rolee Sharma

DOI: 10.7324/JAPS.2018.8504Pages: 026-034

Synthesis, In Vitro Antiproliferative Evaluation and Molecular Docking of New tetrazole-chalcone and tetrazole-pyrazoline Hybrids

Heidi S. Abd ElMonaem, Naglaa I. Abdel-Aziz, Mohammad A. Morsy, Farid A. Badria, Fardous ElSenduny, Mahmoud B. El-Ashmawy, Mohamed A. Moustafa

DOI: 10.7324/JAPS.2018.8510Pages: 075-087

Docking Evaluation of Catechin and its Derivatives on Fat Mass and Obesity-Associated (FTO) Protein for Anti-Obesity Agent

Tony Sumaryada, Renti Efraim Marimpola Simamora, Laksmi Ambarsari

DOI: 10.7324/JAPS.2018.8810Pages: 063-068

Antibacterial Activity of Ginger (Zingiber officinale) Leaves Essential Oil Nanoemulsion against the Cariogenic Streptococcus mutans

Nada M. Mostafa

DOI: 10.7324/JAPS.2018.8906Pages: 034-041

Computational approach toward targeting the interaction of porphyrin derivatives with Bcl-2

Muhammad Arba, Yamin, Sunandar Ihsan, Daryono Hadi Tjahjono

DOI: 10.7324/JAPS.2018.81208Pages: 060-066

In silico evaluation of Benzo (f) chromen-3-one as a potential inhibitor of NF-κB: A key regulatory molecule in inflammation-mediated pathogenesis of diabetes, Alzheimer’s, and cancer

Sandeep Kumar Gandham, Venkata Ramaiah Chintha, Rajendra Wudayagiri

DOI: 10.7324/JAPS.2018.81218Pages: 157-164

In silico predictive for modification of chalcone with pyrazole derivatives as a novel therapeutic compound for targeted breast cancer treatment

Riska Prasetiawati, Adel Zamri, Melisa Intan Barliana, Muchtaridi Muchtaridi

DOI: 10.7324/JAPS.2019.90203Pages: 020-028

Identification of polyketide synthase 13 inhibitor: Pharmacophore-based virtual screening and molecular dynamics simulation

Muhammad Arba, Andy-Nur Hidayat, Henny Kasmawati, Yamin Yamin, Ida Usman

DOI: 10.7324/JAPS.2019.90702Pages: 012-017

Angiotensin-converting enzyme inhibitory activity of polyphenolic compounds from Peperomia pellucida (L) Kunth: An in silico molecular docking study

Islamudin Ahmad, Azminah, Kamarza Mulia, Arry Yanuar, Abdul Munim

DOI: 10.7324/JAPS.2019.90804.1Pages: 025-031

Natural phytochemicals: Potential anti-HCV targets in silico approach

Arvind Kumar Shakya

DOI: 10.7324/JAPS.2019.90813Pages: 094-100

Molecular docking studies of bioactive compounds from the leaves of Epiphyllum oxypetalum against Treponema pallidum, Zika virus and liver cirrhosis

R. Abhishek Biswal, P. Jayashree, Kanna Mirunaalini, Vivek Pazhamalai

DOI: 10.7324/JAPS.2019.91109Pages: 069-077

Effect of aqueous root extract of Cynodon dactylon on the hemolytic activity of cardiotoxins from Indian cobra (Naja naja)

Suvathika Gnanaselvan, Thirunavukkarasu Sivaraman

DOI: 10.7324/JAPS.2020.103015Pages: 113-118

Novel hydroxycinnamamide from morpholine and pyrrolidine: Synthesis, characterization, docking study, and anticancer activity against P388 leukemia murine cells

Firdaus, Nunuk Hariani Soekamto, Syadza Firdausiah, Herlina Rasyid, Nur Asmi, Muzdalifah Waelulu

DOI: 10.7324/JAPS.2021.110104Pages: 040-048

Synthesis of 2-styrylchromones: In vitro and in silico anticancer activity evaluation

Brilliana Via Safitri, Alfinda Novi Kristanti, Hery Suwito, Kautsar Ul Haq, Dicky Hendriyanto

DOI: 10.7324/JAPS.2021.110114Pages: 121-128

Identification of phenolic acids of Pandan anggur (Sararanga sinuosa Hemsley) fruits and their potential antiglycation through molecular docking study

Vita Purnamasari, Teti Estiasih, Hidayat Sujuti, Simon Bambang Widjanarko

DOI: 10.7324/JAPS.2021.110216Pages: 126-134

Exploring the potentials of selected bioactive compounds isolated from Piper guineense Schumach. & Thonn. leaf toward identification of novel pfDHFR and pfDHODH inhibitors as antimalaria agents

Oluwafemi Adeleke Ojo

DOI: 10.7324/JAPS.2021.110418Pages: 153-158

Phytochemical screening and in silico pharmacological profiling of ethanolic extract of Aframomum melegueta for prostate carcinoma

Asiat NaAllah, Yusuf Oloruntoyin Ayipo, Damilola Ibukun Komolafe, Sobiat Solihu, Bukola Bamidele, Mutiu Adewunmi Alabi, Abdul-Azeez Balogun, Azeemat Titilola Abdulazeez, Mohd Nizam Mordi

DOI: 10.7324/JAPS.2021.110715Pages: 132-145

Cytotoxicity and molecular mechanism of marine-derived Streptomyces sp. GMY01 on human lung cancer cell line A549

Ema Damayanti, Khoirun Nisa, Sri Handayani, Rizna Triana Dewi, Rifki Febriansah, Mustofa, Achmad Dinoto, Jaka Widada

DOI: 10.7324/JAPS.2021.110605Pages: 046-055

Green synthesis and in silico characterization of 4-Hydroxy-3- methoxybenzaldehyde Schiff bases for insulysin inhibition – a potential lead for type 2 diabetes mellitus

Sridevi Chigurupati, Vasanth Raj Palanimuthu, Suganya Kanagaraj, Sumathi Sundaravadivelu, Venkata Ramaiah Varadharajula

DOI: 10.7324/JAPS.2021.110706Pages: 063-071

Evaluating the effect of dopamine-geldanamycin hybrids on anticancer activity

Thongchai Taechowisan, Tipparat Samsawat, Chanjira Jaramornburapong, Weerachai Phutdhawong, Waya S. Phutdhawong

DOI: 10.7324/JAPS.2021.110713Pages: 117-126

System biology and chemoinformatics approaches to decode the molecular mechanisms of Chrysin against colon cancer

Namit Kudatarkar, Sunil Jalalpure, Vishal S. Patil, Bhaskar Kurangi

DOI: 10.7324/JAPS.2021.110907Pages: 057-065

Evaluating the effect of amine-geldanamycin hybrids on anticancer activity

Tipparat Samsawat, Chanjira Jaramornburapong, Weerachai Phutdhawong, Waya S. Phutdhawong, Thongchai Taechowisan

DOI: 10.7324/JAPS.2021.110814Pages: 098-107

In-silico evaluation of Fragransol B from Myristica dactyloides for anti-inflammatory potential

Kuppuru Mallikarjunaiah Marulasiddaswamy, Bettadapura Rameshgowda Nuthan, Sunilkumar Channarayapatna-Ramesh, Shrisha Naik Bajpe, Shailasree Sekhar, Kukkundoor Ramachandra Kini

DOI: 10.7324/JAPS.2021.1101115Pages: 112-120

Isolation of phenolic constituents from Rhododendron yunnanense flowers as a potent cyclooxygenase-2 and vascular endothelial growth factor receptor-2 inhibitor: Phytochemical and molecular simulation studies

Mohamed Salaheldin Ahmed Abdelkader, Reda Ahmed Abdelhamid, Mohamed Ezzat Abouelela, Mostafa Ezzat Rateb, Marwa Hassan Ahmed

DOI: 10.7324/JAPS.2021.1101112Pages: 087-094

Potential protein antiglycation, antiproliferation, and in silico study on the antidiabetic enzymes of bioactive metabolites from Adonis microcarpa DC and their ADMET properties

Howaida Ibrahim Abd-Alla, Amal Zaki Hassan, Maha Mohamed Soltan, Ahmed Baker Abdelwahab, Atef Gobran Hanna

DOI: 10.7324/JAPS.2021.120110Pages: 106-119

2D- and 3D-QSAR, molecular docking, and virtual screening of pyrido[2,3-d]pyrimidin-7-one-based CDK4 inhibitors

Omar Husham Ahmed Al-Attraqchi, Mohd Nizam Mordi

DOI: 10.7324/JAPS.2021.120116Pages: 165-175

In-vitro and in-silico determinations of HMG-CoA reductase inhibition potential of caffeic acid for therapeutics of hypercholesterolemia

Heera Ram, Chandra kala, Karishma Sen, Anita Sakarwal, Jaykaran Charan, Paras Sharma, Rajsekhar Roy, Surajit Ghosh

DOI: 10.7324/JAPS.2021.120119Pages: 190-198

New hybrid scaffolds based on ASA/genistein: Synthesis, cytotoxic effect, molecular docking, drug-likeness, and in silico ADME/Tox modeling

Lizeth Gómez-R, Gustavo Moreno-Q, Angie Herrera-R, Wilson Castrillón-L, Andrés F. Yepes, Wilson Cardona-G

DOI: 10.7324/JAPS.2021.120203Pages: 015–030

In silico screening of hispolon and its analogs: Pharmacokinetics and molecular docking studies with cyclooxygenase-2 enzyme

Mohadese Mohammadi, Mohammad Firoz Khan, Ridwan Bin Rashid, Sina Mirzaie Nokhostin, Mohammad A. Rashid

DOI: 10.7324/JAPS.2022.120509Pages: 120-128

Phytochemical screening, docking study, and in vitro assessment of cytotoxicity against MCF7 and 3T3 cell lines of Indonesian sea cucumber Stichopus sp.

Teni Ernawati , Minarti Minarti, Galuh Widiyarti, Megawati Megawati, Faiza Maryani

DOI: 10.7324/JAPS.2022.120411Pages: 096-107

Designing of next-generation dihydropyridine-based calcium channel blockers: An in silico study

Sujoy Karmakar, Hriday Kumar Basak, Uttam Paswan, Arun Kumar Pramanik, Abhik Chatterjee

DOI: 10.7324/JAPS.2022.120414Pages: 127-135

Effect of Arbutus andrachne L. methanolic leaf extract on TRPV1 function: Experimental and molecular docking studies

Sahar Jaffal, Sawsan Oran, Mohammad Alsalem, Belal Al-Najjar

DOI: 10.7324/JAPS.2022.121007Pages: 069-077

Tetrahydrobisbenzylisoquinoline alkaloids from Phaeanthus ophthalmicus inhibit target enzymes associated with type 2 diabetes and obesity

Joe Anthony H. Manzano, Lloyd Christian J. Llames, Allan Patrick G. Macabeo

DOI: 10.7324/JAPS.2023.154518Pages: 230-237

Identification of potential bioactive compounds from Azadirachta indica (Neem) as inhibitors of SARS-CoV-2 main protease: Molecular docking and molecular dynamics simulation studies

Donny Ramadhan, Firdayani Firdayani, Nihayatul Karimah, Elpri Eka Permadi, Sjaikhurrizal El Muttaqien, Agus Supriyono

DOI: 10.7324/JAPS.2023.139799Pages: 040-049

Identification of flavone and flavanone from ethyl acetate fraction of Caesalpinia sappan heartwood and tentative structure-activity relationship: An in vitro and in silico approach

Andrian Sucahyo, Moh. Farid Rahman, Husnul Khotimah, Widodo Widodo, Siti Mariyah Ulfa

DOI: 10.7324/JAPS.2023.92856Pages: 089-100

Molecular modeling of lupeol for antiviral activity and cellular effects

P. B. Lalthanpuii, C. Lalrinmawia, B. Lalruatfela, Lal Ramliana, K. Lalchhandama

DOI: 10.7324/JAPS.2023.145048Pages: 131-143

Study on chloroquine containing ability of minicells derived from Lactobacillus acidophilus ATCC 4356

Tu My Ho, Yen Thi Hai Tran, Tu Hoang Khue Nguyen

DOI: 10.7324/JAPS.2024.22371Pages: 091-096

Mapping T-cell furin cleavage site epitopes in SARS-CoV-2 spike protein sequences from the Philippines and global variants

Maria Crischen Perono, Jewel Pasion, John Sylvester Nas, Francisco III Heralde

DOI: 10.7324/JAPS.2024.150608Pages: 197-211

In-silico screening of potential anti-androgenic and anti-estrogenic phytocompounds from Saraca asoca for polycystic ovary syndrome treatment

Himaja Kuppachi, Veerapandiyan Kandasamy, Usha Balasundaram

DOI: 10.7324/JAPS.2024.146675Pages: 261-272

In silico and in vitro anti-cancer activity against breast cancer cell line MCF-7 of amide cinnamate derivatives

Teni Ernawati, Nina Artanti, Yudhi Dwi Kurniawan

DOI: 10.7324/JAPS.2024.162177Pages: 102-107

Thiophene-based N-phenyl pyrazolines: Synthesis, anticancer activity, molecular docking and ADME study

Istna Chunaifah, Riska Elya Venilita, Putra Jiwamurwa Pama Tjitda, Endang Astuti, Tutik Dwi Wahyuningsih

DOI: 10.7324/JAPS.2024.146832Pages: 063-071

Molecular target identification of two Coleus amboinicus leaf isolates toward lung cancer using a bioinformatic approach and molecular docking-based assessment

Winarto Haryadi, Kasta Gurning, Endang Astuti

DOI: 10.7324/JAPS.2024.164753Pages: 203-210

Site-directed mutagenesis of recombinant penicillin-G acylase from Escherichia coli and effect on the hydrolytic activity

Sunni Sofiah Aniqah, Sismindari Sismindari, Purwanto Purwanto

DOI: 10.7324/JAPS.2024.175332Pages: 143-156

Investigating the activity of Quinazoline derivatives against T790 mutant EGFR receptors employing computer-aided drug design

Deepika Dinesh Adottu, Afanamol Mankulathil Shajahan, Shifa Ali Koolaparambil, Shebina Pareed Rasheed, Ajeesh Vengamthodi, Suhail Pattilthodika, Arun Rasheed

DOI: 10.7324/JAPS.2024.188300Pages: 069-075

Shedding light on Paraconiothyrium brasiliense: Secondary metabolites, biological activities, and computational studies

Sabrin R. M. Ibrahim, Abdulrahim A. Alzain, Fatima A. Elbadwi, Abdulrahman E. Koshak, Aram Hamad AlSaedi, Ahmed Ashour, Wadah Osman, Ikhlas A. Sindi, Selwan M. El-Sayed, Abdelbasset A. Farahat, Ahmed H.E. Hassan, Gamal A. Mohamed

DOI: 10.7324/JAPS.2024.184503Pages: 035-052

Alkenylated phenolics from Syzygium lineatum with antiproliferative activity against chronic myeloid leukemia cells

Franklin V. Ibana, Von Novi O. de Leon, Joe Anthony H. Manzano, Agnes L. Castillo, Allan Patrick G. Macabeo

DOI: 10.7324/JAPS.2024.170186Pages: 070-077

Network pharmacology and molecular docking reveals the therapeutic mechanism of Musa acuminata against obsessive-compulsive disorder

Hasan Ansari, Prekshi Garg, Rashmi K. S, Grisilda Vidya Bernhardt, Prachi Srivastava

DOI: 10.7324/JAPS.2024.154791Pages: 182-187

Network pharmacology approach to investigate the molecular mechanism of DLBS2411 (Cinnamomum burmannii) as a gastritis treatment

Jeni Rustan, Adi Yulandi, Raymond Rubianto Tjandrawinata

DOI: 10.7324/JAPS.2024.161905Pages: 255-263

Computational analysis of Salmalia malabarica (Bombax ceiba) for the management of ulcerative colitis

Savita Bhosale, Prashant G. Jadar, Sunil S. Jalalpure, Vishal S. Patil, Kashinath Hiremath

DOI: 10.7324/JAPS.2024.161733Pages: 189-195

In silico design of sitagliptin bioisosteres as new inhibitors of Mpro SARS-CoV-2

Abelardo Abad-Giron, Lucero Asmad-Cruz, Angella M. Cordova-Muñoz, Cesar D. Gamarra-Sanchez, Carmen R. Silva-Correa, Víctor E. Villarreal-La Torre

DOI: 10.7324/JAPS.2024.192856Pages: 145-155

Evaluation of PPAR gamma agonists: A molecular docking and QSAR study of chalcone analog

Ruchita N. Pingale, Kumar Pratyush, Bhaveshwari Wagh, Ankita A. Jain, Raghu Prasad Mailavaram

DOI: 10.7324/JAPS.2024.190652Pages:

Cinnamate-amine hybrids: Antituberculosis activity and molecular docking

Nur Pasca Aijijiyah, Reni Rahayu, Alfatchu Srilistiani, Farah Mahzumi, Tinezsia Aulia, Liangga Santoso, Lukman Atmaja, Eko Santoso, Arif Fadlan, Mardi Santoso

DOI: 10.7324/JAPS.2024.189426Pages: 060-067

Molecular docking and molecular dynamics simulation of glycyrrhizic acid in multitarget agents as potential inhibitors of respiratory influenza viruses

Aarati Ramesh Supekar, Santosh Bhujbal, Rashmi Yadav

DOI: 10.7324/JAPS.2025.197023Pages: