Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations von Nutho, Bodee, Rungrotmongkol, Thanyada

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Heterogeneous photocatalytic degradation of diuron on zinc oxide: Influence of surface-dependent adsorption on kinetics, degradation pathway, and toxicity of intermediates von Meephon, Sutaporn, Rungrotmongkol, Thanyada, Puttamat, Somchintana, Praserthdam, Supareak, Pavarajarn, Varong

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FMO-guided design of darunavir analogs as HIV-1 protease inhibitors von Chuntakaruk, Hathaichanok, Hengphasatporn, Kowit, Shigeta, Yasuteru, Aonbangkhen, Chanat, Lee, Vannajan Sanghiran, Khotavivattana, Tanatorn, Rungrotmongkol, Thanyada, Hannongbua, Supot

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In Silico Elucidation of Potent Inhibitors and Rational Drug Design against SARS-CoV‑2 Papain-like Protease von Sanachai, Kamonpan, Mahalapbutr, Panupong, Sanghiran Lee, Vannajan, Rungrotmongkol, Thanyada, Hannongbua, Supot

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Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase von Hanpaibool, Chonnikan, Leelawiwat, Matina, Takahashi, Kaito, Rungrotmongkol, Thanyada

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Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO von Hengphasatporn, Kowit, Harada, Ryuhei, Wilasluck, Patcharin, Deetanya, Peerapon, Sukandar, Edwin R., Chavasiri, Warinthorn, Suroengrit, Aphinya, Boonyasuppayakorn, Siwaporn, Rungrotmongkol, Thanyada, Wangkanont, Kittikhun, Shigeta, Yasuteru

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Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV‑2 Main Protease von Hengphasatporn, Kowit, Wilasluck, Patcharin, Deetanya, Peerapon, Wangkanont, Kittikhun, Chavasiri, Warinthorn, Visitchanakun, Peerapat, Leelahavanichkul, Asada, Paunrat, Wattamon, Boonyasuppayakorn, Siwaporn, Rungrotmongkol, Thanyada, Hannongbua, Supot, Shigeta, Yasuteru

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Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition von Mahalapbutr, Panupong, Darai, Nitchakan, Panman, Wanwisa, Opasmahakul, Aunchan, Kungwan, Nawee, Hannongbua, Supot, Rungrotmongkol, Thanyada

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Editorial: Discovery of EGFR tyrosine kinase inhibitors for cancer treatment von Mahalapbutr, Panupong, Rungrotmongkol, Thanyada

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Theoretical study of metal-free catalytic for catalyzing CO-oxidation with a synergistic effect on P and N co-doped graphene von Hadsadee, Sarinya, Jungsuttiwong, Siriporn, Zhang, Rui-Qin, Rungrotmongkol, Thanyada

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Key Binding and Susceptibility of NS3/4A Serine Protease Inhibitors against Hepatitis C Virus von Meeprasert, Arthitaya, Hannongbua, Supot, Rungrotmongkol, Thanyada

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Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity von Boonyasuppayakorn, Siwaporn, Saelee, Thanaphon, Visitchanakun, Peerapat, Leelahavanichkul, Asada, Hengphasatporn, Kowit, Shigeta, Yasuteru, Huynh, Thao Nguyen Thanh, Chu, Justin Jang Hann, Rungrotmongkol, Thanyada, Chavasiri, Warinthorn

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Computational design of novel nanobodies targeting the receptor binding domain of variants of concern of SARS-CoV-2 von Longsompurana, Phoomintara, Rungrotmongkol, Thanyada, Plongthongkum, Nongluk, Wangkanont, Kittikhun, Wolschann, Peter, Poo-arporn, Rungtiva P

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Quinoxalinones as A Novel Inhibitor Scaffold for EGFR (L858R/T790M/C797S) Tyrosine Kinase: Molecular Docking, Biological Evaluations, and Computational Insights von Suriya, Utid, Mahalapbutr, Panupong, Wimonsong, Watchara, Yotphan, Sirilata, Choowongkomon, Kiattawee, Rungrotmongkol, Thanyada

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Identification of Vinyl Sulfone Derivatives as EGFR Tyrosine Kinase Inhibitor: In Vitro and In Silico Studies von Aiebchun, Thitinan, Mahalapbutr, Panupong, Auepattanapong, Atima, Khaikate, Onnicha, Seetaha, Supaphorn, Tabtimmai, Lueacha, Kuhakarn, Chutima, Choowongkomon, Kiattawee, Rungrotmongkol, Thanyada

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In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer’s disease treatment von Innok, Wansiri, Hiranrat, Asadhawut, Chana, Netnapa, Rungrotmongkol, Thanyada, Kongsune, Panita

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Discovery of a novel chalcone derivative inhibiting CFTR chloride channel via AMPK activation and its anti-diarrheal application von Yibcharoenporn, Chamnan, Chusuth, Phakawat, Jakakul, Chanon, Rungrotmongkol, Thanyada, Chavasiri, Warinthorn, Muanprasat, Chatchai

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Anilino-1,4-naphthoquinones as potent mushroom tyrosinase inhibitors: in vitro and in silico studies von Sabuakham, Sahachai, Nasoontorn, Sutita, Kongtaworn, Napat, Rungrotmongkol, Thanyada, Silsirivanit, Atit, Pingaew, Ratchanok, Mahalapbutr, Panupong

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Rational Design of a Low-Data Regime of Pyrrole Antioxidants for Radical Scavenging Activities Using Quantum Chemical Descriptors and QSAR with the GA-MLR and ANN Concepts von Xie, Wanting, Wiriyarattanakul, Sopon, Rungrotmongkol, Thanyada, Shi, Liyi, Wiriyarattanakul, Amphawan, Maitarad, Phornphimon

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Repurposing FDA-approved drugs targeting FZD10 in nasopharyngeal carcinoma: insights from molecular dynamics simulations and experimental validation von Ngernsombat, Chawalit, Suriya, Utid, Prattapong, Pongphol, Verma, Kanika, Rungrotmongkol, Thanyada, Soonkum, Thananya, Kuhaudomlarp, Sakonwan, Janvilisri, Tavan

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