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Journal : Pharmacy Reports

Famotidine for COVID-19 Chrisnanda, Anang Agung; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 3 No. 1 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.10

Abstract

Famotidine has emerged as a candidate for COVID-19 treatment, with various studies investigating its impact on the virus. These studies have reported encouraging results, suggesting that famotidine might contribute to fighting COVID-19 by potentially blocking histamine release, TMPRSS, and fortifying glycocalyx. Clinical trials aimed at assessing the effectiveness of famotidine in patients with COVID-19 have observed that it contributed to quicker alleviation of symptoms and reduction in inflammation, without compromising the body's immunity against SARS-CoV-2. However, in the case of patients with severe illness, famotidine's use did not significantly enhance survival rates. Although further investigation is necessary, famotidine has shown promise in alleviating symptoms and reducing inflammation in COVID-19 cases.
Molecular docking of triterpene glycoside compounds (cucurbitane, charantin and momordicin) in bitter gourd (Momordica charantia L.) fruit as anti-diabetes mellitus type 2 Cristiannanda, Daniel; Hati, Dinda Mutiara; Hafid, Gina Mutia; Anggini, Joya Talitha; Setiawati, Luh Gede Elen; Putri, Mutiara; Chandra, Nabella Oktaviana; Auli, Winni Nur Auli; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 2 No. 3 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.68

Abstract

Diabetes mellitus is a chronic metabolic disorder characterized by elevated blood glucose levels due to impaired insulin secretion, insulin resistance, or both. Type 2 diabetes mellitus (T2DM) accounts for approximately 90% of all diabetes cases and remains a significant global health challenge. Current pharmacological treatments often have limited efficacy and adverse side effects, necessitating the exploration of safer, more effective antidiabetic agents. Momordica charantia (bitter melon) is a medicinal plant known for its hypoglycemic properties, attributed to bioactive compounds such as cucurbitane-type triterpenoid glycosides, charantin, and momordicin. This study evaluated the potential of cucurbitane, charantin, and momordicin as antidiabetic agents for T2DM using molecular docking simulations. The crystal structure of aldose reductase (PDB ID 2HV5) was obtained from the Protein Data Bank, and AutoDock Tools 1.5.7 was used for docking studies. The binding affinities and interaction patterns of the test compounds were compared with zopolrestat, a standard ligand. Cucurbitane exhibited the lowest binding free energy (-11.70 kcal/mol), indicating the strongest interaction with the 2HV5 protein. All compounds demonstrated similarities in their interactions with key amino acid residues, suggesting comparable biological activity. These findings highlight cucurbitane’s potential as a lead compound for developing more effective antidiabetic therapies for T2DM.
Molecular docking of alkaloid compounds from the pule pandak plant (Rauvolfia serpentina L.) as inhibitors of angiotensin-converting enzyme Rahma, Annisa Nur; Aghalfi, Revin Rindra Aghalfi; Panggabean, Diva Selviana; Muflihah, Hanny; Gusman, Adisti Faradilla; Aulia, Yasinta Sahma; Regita, Putu Ayu; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 2 No. 3 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.69

Abstract

Hypertension is a major global health issue requiring effective treatments with minimal side effects. The angiotensin-converting enzyme (ACE) is a key target in hypertension therapy, and plant-derived compounds are being explored as potential ACE inhibitors. The pule pandak plant (Rauvolfia serpentina L.) contains alkaloid compounds that may have antihypertensive properties. This study aimed to evaluate the potential of alkaloid compounds (ajmaline, rescinnamine, reserpine, and serpentine) from the pule pandak plant as antihypertensive agents using an in silico molecular docking approach. Molecular docking was conducted to analyze the binding affinity of the alkaloid compounds to the ACE protein (PDB ID: 1UZF). Binding free energy values were calculated using AutoDockTools software. The ajmaline-1UZF complex exhibited the lowest binding free energy (-5.89 kcal/mol), indicating the strongest binding affinity among the tested compounds. This suggests that ajmaline has the highest inhibitory potential for ACE.
Molecular docking analysis of acetogenin and procyanidin, components of soursop (Annona muricata Linn.) seed, as potential anti-cervical cancer agents Pravita, Nabila Cahya; Fazilla, Rizki Fakhri; Febrian, Tobi; Mellina, Echa Dian; Kumara, Gusti Made Bagus; Nugraha, Muhammad Aditya; Vernanda, Pramyudha; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 3 No. 2 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.71

Abstract

Cervical cancer is one of the most prevalent cancers among women. This study aimed to investigate the molecular interactions of acetogenin and procyanidin, compounds found in soursop (Annona muricata Linn.) seed extract, as potential anti-cervical cancer agents using a molecular docking approach. The software tools used included Biovia Discovery Studio® 2024, Autodock Tools 1.5.6, Avogadro, pkCSM, PubChem, Notepad++, and Molview. Molecular docking analysis focused on the interaction of these compounds with the human vaccinia-related kinase 2 (VRK-2) protein (PDB ID: 5UU1). The native ligand-5UU1 protein complex exhibited two hydrogen bonds, a binding free energy of -8.84 kcal/mol, and an inhibition constant of 331.88 nM. In comparison, acetogenin formed three hydrogen bonds with 5UU1, achieving a binding free energy of -7.33 kcal/mol and an inhibition constant of 4.21 nM. Similarly, procyanidin also formed three hydrogen bonds, with a binding free energy of -2.99 kcal/mol and an inhibition constant of 6.38 nM. The results indicate that both acetogenin and procyanidin have potential as anti-cervical cancer agents, with acetogenin demonstrating stronger binding affinity and inhibition potential compared to procyanidin.
Exploring the anti-diabetic potential of stevia-derived compounds through PPAR-γ targeted molecular docking Putri, Amalia Sonita; Prawicha, Ertika Agtha; Putri, Esterike Alfatien; Wulandari, Indah; Saputri, Mutiara Anggun; Syakilla, Nadia Nur; Hidayati, Putri Aulia Nurul; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 3 No. 2 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.78

Abstract

This study explores the potential of Stevia rebaudiana Bertoni-derived compounds as anti-diabetic agents by targeting the peroxisome proliferator-activated receptor gamma (PPAR-γ), a key regulator of glucose metabolism. Utilizing in silico molecular docking, we evaluated the binding affinities of four stevia-derived compounds (dulcoside A, steviol, isosteviol, steviolmonoside) and compared them to the native ligand (J35) and the well-known PPAR-γ agonist, rosiglitazone. Isosteviol exhibited the strongest binding affinity to PPAR-γ, with a binding energy of -8.89 kcal/mol, surpassing that of rosiglitazone (-8.26 kcal/mol) and closely following the native ligand (-9.01 kcal/mol). The interactions between isosteviol and PPAR-γ included multiple hydrogen bonds and hydrophobic interactions. These findings indicate that isosteviol, along with other stevia-derived compounds, has a potential as a natural anti-diabetic agent.
Molecular docking of several compounds in Bauhinia thonningii as alfa estrogen receptor inhibitors in breast cancer Zaqia, Lulu; Alhestha, Salsabila Zahra; Rahmadini, Celina Fadila; Kusumawati, Maiya; Dhiya, Syifa Nasywa; Andriani, Wellen Putri; Azzahra, Zeta Agustri; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 3 No. 3 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.70

Abstract

Compounds contained in Bauhinia thonningii have been proven in vitro to have anti-breast cancer effects. This research was carried out to validate in silico the compounds contained in Bauhinia thonningii. The molecular docking process begins with the ER target protein alpha (PDB id: 2BJ4) downloaded from the web http://www.rcsb.org/. After that, validation was carried out on natural ligands and target proteins using AutodockTools (Autodock 4.2 and Autogrid). Continued with optimization of the compounds to be tested, namely 6,8-Di-C-methyl kaempferol 3,7-dimethyl ether; 6-C-Methylquercetin-3,4'-dimethylether; Quercetin‑3‑O‑α‑L‑rhamnopyranoside and Tamoxifen as a positive control was downloaded at https://molview.org/ then geometrically optimized using Avogadro then docked with the target protein ER-α. Obtained bond energy results between natural ligands, 3 test compounds and 1 control compound 4-HYDROXYTAMOXIFEN; 6,8-Di-C-methyl kaempferol 3,7-dimethyl ether; 6-C-Methylquercetin-3,4'-dimethylether ;Quercetin-3–O-α-L-rhamnopyranoside and tamoxifen were -11.32,-6.07, -7.26,-8.88, -10.33 kcal/mol. If we look at the smallest bond energy, it is found that the compounds that have the greatest potential when sorted are the natural ligand, positive control, Quercetin‑3‑O‑α‑L‑rhamnopyranoside, 6-C-Methylquercetin-3,4'-dimethyl ether and 6,8-Di-C-methyl kaempferol 3,7-dimethyl ether.
Molecular docking analysis of guaiacin and chalcone from nutmeg (Myristica fragrans) as novel HSP90A inhibitors for skin cancer treatment Arrafi, Muhammad Zhafran; Cahyani, Ayu Sukma; Sitohang, Nada Nikita; Ulya, Salsa Nabila Ahlika; Anggraeni, Inggrid; Amalia, Miranti; Putri, Gladys Ellnora; Rajwa, Raihan M Dhiya; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 3 No. 3 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.73

Abstract

Skin cancer represents one of the most prevalent malignancies globally, with Indonesia reporting the third highest incidence among cancer types. Despite advances in treatment, there remains a critical need for novel therapeutic agents. Heat Shock Protein 90 Alpha (HSP90A) has emerged as a promising target for cancer therapy due to its critical role in stabilizing oncogenic proteins. This study aimed to evaluate the potential of guaiacin and chalcone from nutmeg (Myristica fragrans) as HSP90A inhibitors for skin cancer treatment through computational analysis. Molecular docking was performed using AutoDock Tools with the HSP90A crystal structure (PDB ID: 2VCJ). The compounds were assessed for binding affinity, molecular interactions, and drug-likeness properties according to Lipinski's Rule of Five. Redocking validation yielded an RMSD of 1.24 Å, confirming protocol reliability. Guaiacin demonstrated promising binding affinity (-7.40 kcal/mol) with key hydrogen bonds to Asp93 and Lys58, while chalcone showed moderate affinity (-5.99 kcal/mol) with a single hydrogen bond to Thr184. Both compounds exhibited favorable drug-like properties with high predicted gastrointestinal absorption. Guaiacin emerges as a promising natural HSP90A inhibitor candidate with binding energy exceeding the stability threshold (-7.00 kcal/mol) and interactions with critical residues in the ATP-binding pocket, providing a foundation for further development of nutmeg-derived compounds as potential anticancer agents.
Molecular docking of capsaicin and its derivatives as acetylcholinesterase (AChE) inhibitors in Alzheimer disease Syah, Vicky Ardian; Geralda, Rifka; Sakti, Nickyta Salsabila Ira; Febriyanti, Kharisma; Bokshow, Rency Violita Vanden; Wulandari, Valentri; Hasanah, Siti Fadhilatul; Fadillah, Muhammad Zakki; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 4 No. 1 (2024): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.74

Abstract

Alzheimer's disease (AD) is a progressive neurodegenerative disorder predominantly affecting older adults, characterized by pathological processes that include excessive acetylcholinesterase (AChE) activity leading to depleted acetylcholine levels. Although synthetic AChE inhibitors such as donepezil are used therapeutically, their clinical application is often limited by adverse effects and high costs. Capsaicin, a bioactive compound derived from chili peppers, has exhibited neuroprotective properties—including cognitive enhancement and amyloid-β reduction—suggesting its potential as a natural alternative for AD treatment. This study investigated capsaicin and six structural derivatives as potential AChE inhibitors through in silico molecular docking simulations against the human AChE crystal structure (PDB: 4EY7), using donepezil as a reference ligand. The docking protocol was validated with a root-mean-square deviation (RMSD) value of 0.71 Å, confirming reproducibility and reliability. The calculated binding affinities of the evaluated compounds ranged from –6.13 to –11.60 kcal/mol. Among them, 2-Hydroxy-3-(octyloxy)phenyl-5-(acrylamido)methylbenzophenone (Compound 2) exhibited the strongest binding affinity (–11.60 kcal/mol), slightly exceeding that of donepezil (–11.45 kcal/mol). Compound 2 formed four hydrogen bonds within the active site and shared key interactions with residues Phe338 and Trp286, consistent with the binding mode of donepezil. These results suggest that Compound 2 may serve as a potent natural AChE inhibitor and warrant further investigation as a candidate for Alzheimer’s disease therapy.
Molecular docking analysis of flavonoid compounds from gandaria (Bouea macrophlla Griff) as potential alpha-glucosidase inhibitors Azzahrah, Qurrota A’yun; Novelina, Laras; Rosviena, Nyi Ayu Fayza; Saabirah, Ghania Parsa; Adilla, Annisa Rahma; Saeli, Pinka Mustika; Uswatunhasanah, Putri; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 4 No. 1 (2024): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.75

Abstract

Diabetes mellitus represents a significant metabolic disorder with elevated global prevalence, necessitating development of effective antidiabetic therapies. This study investigates flavonoid compounds from gandaria (Bouea macrophylla Griff) as potential α-glucosidase inhibitors through molecular docking analysis. Eight flavonoid compounds were evaluated against human α-glucosidase enzyme (PDB ID: 2QMJ) using AutoDock Tools version 1.5.6. The methodology achieved validation with an RMSD value of 1.98 Å, confirming computational reliability. Lipinski's Rule of Five assessment identified four compounds meeting drug-likeness criteria for analysis. Quercetin demonstrated the strongest binding affinity among tested compounds with a binding energy of -4.72 kcal/mol, compared to the native ligand N-acetylglucosamine at -5.12 kcal/mol. Interaction analysis revealed quercetin formed significant hydrogen bonds with key active site residues including Lys389, Asn393, and Asn417, indicating potential competitive inhibition mechanisms. All flavonoid compounds exhibited consistent binding patterns with Lys389 serving as a critical interaction site. These computational findings establish quercetin as the most promising flavonoid candidate for α-glucosidase inhibition, supporting its potential as a natural antidiabetic agent.
Molecular docking of hybrid coumarin thiazole derivative as anti-breast cancer on VEGFR-2 protein Liswatini, Putri; Rahma, Sophia; Mariska, Putri; Anggraeni, Fibria; Agustin, Desti; Sari, Desi Puspita; Afrian, Mahisa Shzara; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 4 No. 2 (2024): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.76

Abstract

VEGFR-2 is a tyrosine kinase receptor located on cell membranes, originally identified in endothelial cells but also expressed in tumor cells and various cancer types, including breast cancer. In breast cancer, VEGFR-2 expression is upregulated during early stages of primary tumors and invasive metastases, with elevated levels associated with lymph node metastasis and reduced survival outcomes. This computational study evaluated the potential of coumarin-thiazole derivative compounds against VEGFR-2 as anticancer agents using molecular docking analysis. Three coumarin-thiazole hybrid compounds (42a, 54a, and 54b) were assessed for their binding affinity to VEGFR-2, with sorafenib serving as the reference drug. The docking analysis utilized the three-dimensional structure of VEGFR-2 (PDB ID: 2OH4) downloaded from the RCSB Protein Data Bank. Ligand structures were prepared using molecular modeling software and converted to appropriate formats for analysis. Molecular docking was performed using AutoDockTools v.1.5.7, and protein-ligand interactions were visualized using BIOVIA Discovery Studio 2024 software.Method validation using the native GIG ligand yielded a binding energy of -10.88 kcal/mol. The binding energy values for the three test compounds were -9.81 kcal/mol for compound 42a, -12.71 kcal/mol for compound 54a, and -12.77 kcal/mol for compound 54b. Compound 54b demonstrated the strongest binding affinity to VEGFR-2, surpassing the native ligand GIG, the reference drug sorafenib, and the other test compounds. These results indicate that compound 54b represents the most promising candidate for anti-breast cancer therapy through VEGFR-2 targeting, warranting further experimental validation.
Co-Authors Adilla, Annisa Rahma Afada, M. Mufti Afrian, Mahisa Shzara Aghalfi, Revin Rindra Aghalfi Agustin, Desti Ahmad Bayu Satriawan Ahmad, Winda Tiara Ainiya, Aliva Ainun, Hadhistia Nur Al-Husni, Ihza Adzkiya Mubarak Alhestha, Salsabila Zahra Amalia, Miranti Andriani, Wellen Putri Anggini, Joya Talitha Anggraeni, Fibria Anggraeni, Inggrid Anjani, Arfina Puteri Annisa Nofriani Annisa Rahma Aryanti Arrafi, Muhammad Zhafran Aulia, Nanda Aulia, Yasinta Sahma Ayuwulanda, Aditya Azizah, Nadya Nur Azti, Zahara Azzahra, Zeta Agustri Azzahrah, Qurrota A’yun Balqis, Selvi Billa, Firly Shalsha Bokshow, Rency Violita Vanden Cahyani, Ayu Sukma Cahyani, Nabila Chandra, Nabella Oktaviana Choiriah, Ika Putri Chrisnanda, Anang Agung Christine Natalia Citra Andini Clarensia, Elisa Grace Cristiannanda, Daniel Dhiya, Syifa Nasywa Dwinna Rahmi Erniningsih, Ni Ketut Esa Amelia Ratri Yuniasri Fadillah, Muhammad Zakki Farah Zahira Shofa Fauziyya, Riri Fazilla, Rizki Fakhri Febrian, Tobi Febriyanti, Kharisma Fida, Marsa Jannatul Fransisca, Ni Putu Vina Geralda, Rifka Gusman, Adisti Faradilla Hafid, Gina Mutia Hasanah, Siti Fadhilatul Hati, Dinda Mutiara Herayati, Herayati Hidayati, Putri Aulia Nurul Hidayaturahmah, Rizky Hutabarat, Stefanny Herlin Natalya I Dewa Gde Mayun Permana Indah Puspita Sari Indah Puspita Sari, Indah Puspita Indah Wulandari intan kusuma wardani Irna Windari, Nurul Iwan Syahjoko Saputra Iwan Syahjoko Saputra Kamilaini, Diva Arisanti Karima, Miska Aulia Kumara, Gusti Made Bagus Kusumawati, Maiya Liswatini, Putri Made Helen Susanti Maharani, Ayu Puspita Maharani, Gita Putri Mariska, Putri Mariska, Soraya Melki, Yana Putri Amelia Mellina, Echa Dian Mentari, Corona Mubarika Sekarsari Yusuf Muflihah, Hanny Muhammad Aditya Nugraha Mumtaz, Fakhira Chairunnisa Mutiara Putri, Mutiara Nadapdap, Ezra Gabriella Oktaviany Napitu, Ade Shinta Maria Br Natalia, Dela Natasya, Zaskiya Naurah Rosyidah Hasna Nisa Yulianti Suprahman Nisa Yulianti Suprahman Nopiandi, Yogi Novelina, Laras Nur Adliani Nur Adliani Pangestu, Maryo Adjie Panggabean, Diva Selviana Pasaribu, Romualdo Pebriyanti, Ine Pinanga, Yangie Dwi Marga Pravita, Nabila Cahya Prawicha, Ertika Agtha Primasty, Ratna Dewi Putri, Adelia Ofira Putri, Amalia Sonita Putri, Esterike Alfatien Putri, Gladys Ellnora Raden Mohamad Herdian Bhakti Rahma, Annisa Nur Rahma, Sophia Rahmadini, Celina Fadila Rajwa, Raihan M Dhiya Regita, Putu Ayu Reny Haryani Riani, Nadia Nanda Rima Rasida Rislia, Rana Atikah Rosviena, Nyi Ayu Fayza Saabirah, Ghania Parsa Sabrina Rakhel Zahirah Saeli, Pinka Mustika Sakti, Nickyta Salsabila Ira Salsabila, Fathul Aini Saputri, Mutiara Anggun Sari, Desi Puspita Sari, Victoria Rekina Sarini, Sarini Sarmoko Sarmoko Sarmoko Sarmoko Sativa, Nasywa Oryza Setiawati, Luh Gede Elen Simorangkir, Nanda Lenny Yuniaty br Sitohang, Nada Nikita Sophi Damayanti Sudarsono Sudarsono Sudewi Mukaromah Khoirunnisa Sudirman Sudirman Sudirman Sudirman Sutjiningsih, Ni Nyoman Ota Syaadatun Nadiah Syah, Vicky Ardian Syahjoko Saputra, Iwan Syakilla, Nadia Nur Tantri Liris Nareswari Tikarahayu Putri Ulfa, Lutfiyana Ulisya, Azzaima Ayu Ulya, Salsa Nabila Ahlika Ummi, Ummi Uswatunhasanah, Putri Utami, Amalda Utami, Firanti Putri Utami, Widia Vega, Amelia Vernanda, Pramyudha Winni Nur Auli Wulandari, Valentri Yogi Nopiandi Permana Yogi Nopiandi Permana Yoki Yulizar Yulanda, Nola Rohmi Eka Yunita, Nadia Rahma Zaqia, Lulu Zusela, Titah