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Journal : Indonesian Journal of Chemistry

Free Radical Scavenging Activity of Chlorochalcones: An Integrated Computational and Experimental Study Puspitasari, Anita Dwi; Ulfah, Maria; Hartati, Indah; Vifta, Rissa Laila; Hermawan, Faris; Ekasari, Munifilia; Marlina, Lala Adetia
Indonesian Journal of Chemistry Vol 25, No 5 (2025)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.106221

Abstract

Chlorochalcone derivatives (chalcones 1–3) were synthesized using ultrasound-assisted Claisen-Schmidt condensation, yielding > 80%. Antioxidant activity was evaluated through DPPH and ABTS assays, demonstrating strong activity with IC50 values ranging from 61.52 ± 0.97 to 98.27 ± 1.42 ppm. Chalcones 1 and 2 show SPF potential at 40 ppm and chalcone 3 at 20 ppm (SPF 19.47 ± 0.46). ADMET analysis using the pkCSM tool confirmed favorable pharmacokinetic profiles and low toxicity, supporting their safety for potential applications. Additionally, density functional theory calculations provided more profound insights into molecular stability and reactivity, including electronic properties such as HOMO-LUMO gaps, further corroborating their pharmacological efficacy. These results collectively indicate that chalcones 1–3 exhibit potent antioxidant activity, adequate UV protection, and promising pharmacokinetic properties. Integrating in vitro, in silico, and DFT analyses underscores their potential as multifunctional compounds for antioxidant and sunscreen applications.
Co-Authors Advistasari, Yustisia Dian Advistasari, Yustisia Dian Agitya Resti Erwiyani Alif Maulidya Aminah, Maulidahul Andi Pradana Anhuma Turaya, M.Ridho Anita Dwi Puspitasari Annisah Mahanani Arif Santoso Avian Tri Wahyudi Choirul Huda Damar Adi Prasetyo Della Jauharotus Sa’adah Dewi Purnamasari Diah Nurlaila Dyah Kartika Wening Eka Noviya Fuzianingsih Elvansi, M. Elvansi Faris Hermawan, Faris Fitria Mentari Hadi Nasbey Hakim, Abdillah Lukman Hanifah Trisnaningsih Hati, Anita Kumala Indah Hartati Indah Mahendra Wardani Indah Mahendra Wardani Istianatus Sunnah Jannah, Nadia Miftahul Jatmiko Susilo Komang Ana Pratiwi Lailatul Badriyah Lestari, Puji Luhurningtyas, Fania Putri M. Elvansi Elvansi Mafitasari, Dwi Mahardika Adhi Candra Mardiyanti, Devi Maria Ulfah Marini, Yeni Marlina, Lala Adetia Melati Aprilliana Ramadhani Melati Aprilliana Ramadhani, Melati Aprilliana Muhammad Alviyan Shutiawan Muhammad Andri Wansyah Munifilia Ekasari Nani Winarti Ni Putu Yunika Candra Riskiana Ni Putu Yunika Candra Riskiana Nova Hasani Furdiyanti Nur Syarohmawati Nurjanah, Mutia Hariani Nurul Chanifah Paonganan, Afner Otniel Pera Amelia Prasetyo, Damar Adi Puji Astutik Puji Astutik Pujiastuti, Anasthasia Putri Naja Fadhilah Rahma Diyan Martha Rahman, Erik Ramadhani, Melati Apriliana Reni Citra Agustina Richa Yuswantina Rilla Noor Farida Salsabiela Dwiyudrisa Suyudi Samsuri, Ahmad Santoso, Wingit Saputra, Yoga Sikni Retno Karminingtyas Siti Khusnul Khotimah Siti Khusnul Khotimah, Siti Khusnul Sri Mustika Ayu SULASTRI Sulastri Sulastri Supiani Rahayu Suyudi, Salsabiela Dwiyudrisa Tina Mawardika Tinasari, Niken Delvin Trisnaningsih, Hanifah Wahyudi, Avian Tri Wansyah, Muhammad Andri Winda Ayu Ningtyas Windi Susmayanti Wingit Santoso Yanti, Sahri Yurike Tatengkeng Yustisia Dian Advistasari Zikri, Adi Tiara